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1-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide
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ChemBase ID:
323807
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Molecular Formular:
C21H23N5O
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Molecular Mass:
361.44022
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Monoisotopic Mass:
361.19026038
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SMILES and InChIs
SMILES:
c1(C(=O)NCc2c(N3Cc4c(CC3)cccc4)nccc2)cn(nc1)CC
Canonical SMILES:
CCn1ncc(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
InChI:
InChI=1S/C21H23N5O/c1-2-26-15-19(13-24-26)21(27)23-12-17-8-5-10-22-20(17)25-11-9-16-6-3-4-7-18(16)14-25/h3-8,10,13,15H,2,9,11-12,14H2,1H3,(H,23,27)
InChIKey:
HEPAHCVHGOBFQW-UHFFFAOYSA-N
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Cite this record
CBID:323807 http://www.chembase.cn/molecule-323807.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1-ethylpyrazole-4-carboxamide
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Synonyms
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N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide
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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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13.346237
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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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2.14372
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LogD (pH = 7.4)
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2.784156
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Log P
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2.805894
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Molar Refractivity
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118.8051 cm3
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Polarizability
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39.557903 Å3
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Polar Surface Area
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63.05 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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4
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H Donor
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1
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Log P
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3.31
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LOG S
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-5.8
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Polar Surface Area
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63.05 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