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N-(1-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
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ChemBase ID:
323444
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Molecular Formular:
C21H29N5O2S
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Molecular Mass:
415.55226
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Monoisotopic Mass:
415.20419619
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SMILES and InChIs
SMILES:
c1(nc(sc1)C(C)C)C(=O)N1CCC(n2c(NC(=O)C3CCCC3)ccn2)CC1
Canonical SMILES:
O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1csc(n1)C(C)C
InChI:
InChI=1S/C21H29N5O2S/c1-14(2)20-23-17(13-29-20)21(28)25-11-8-16(9-12-25)26-18(7-10-22-26)24-19(27)15-5-3-4-6-15/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3,(H,24,27)
InChIKey:
LXBREDFRIHROBD-UHFFFAOYSA-N
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Cite this record
CBID:323444 http://www.chembase.cn/molecule-323444.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
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IUPAC Traditional name
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N-{2-[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
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Synonyms
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N-(1-{1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.441428
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.9160697
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LogD (pH = 7.4)
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2.9161444
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Log P
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2.9161456
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Molar Refractivity
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124.5502 cm3
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Polarizability
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42.843174 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.79
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LOG S
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-6.75
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent