1-(cyclopropylmethyl)-5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 317558
• Molecular Formular: C27H34N6OS
• Molecular Mass: 490.66346
• Monoisotopic Mass: 490.25148074
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C/C=C/c1ccc(N(C)C)cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(C/C=C/c1ccc(cc1)N(C)C)CC2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C27H34N6OS/c1-30(2)23-10-8-20(9-11-23)5-4-13-32-14-12-25-24(17-32)26(29-33(25)15-21-6-7-21)27(34)31(3)16-22-18-35-19-28-22/h4-5,8-11,18-19,21H,6-7,12-17H2,1-3H3/b5-4+
• InChIKey: LNVAJFYEDPMLSX-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8556731
• LogD (pH = 7.4): 3.290951
• Log P: 3.4452813
• Molar Refractivity: 155.902 cm^3
• Polarizability: 53.596516 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -5.46
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 8