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N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide
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ChemBase ID:
340162
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Molecular Formular:
C20H28N4O
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Molecular Mass:
340.46252
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Monoisotopic Mass:
340.22631154
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SMILES and InChIs
SMILES:
C1(Cc2c(C1)cccc2)(C(=O)NCCCc1c([nH]nc1C)C)N(C)C
Canonical SMILES:
Cc1[nH]nc(c1CCCNC(=O)C1(Cc2c(C1)cccc2)N(C)C)C
InChI:
InChI=1S/C20H28N4O/c1-14-18(15(2)23-22-14)10-7-11-21-19(25)20(24(3)4)12-16-8-5-6-9-17(16)13-20/h5-6,8-9H,7,10-13H2,1-4H3,(H,21,25)(H,22,23)
InChIKey:
XGSYJEBIHLPFIX-UHFFFAOYSA-N
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Cite this record
CBID:340162 http://www.chembase.cn/molecule-340162.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide
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IUPAC Traditional name
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N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(dimethylamino)-1,3-dihydroindene-2-carboxamide
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Synonyms
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2-(dimethylamino)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-indanecarboxamide
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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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15.021787
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.26052603
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LogD (pH = 7.4)
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1.9893016
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Log P
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2.5186417
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Molar Refractivity
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102.576 cm3
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Polarizability
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38.832844 Å3
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.67
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LOG S
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-3.96
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent