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

• ChemBase ID: 541356
• Molecular Formular: C25H27N7OS
• Molecular Mass: 473.59318
• Monoisotopic Mass: 473.19977952
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C25H27N7OS/c1-16-21(29-20-5-3-2-4-19(20)28-16)15-31-10-8-22-18(14-31)24(30-32(22)13-17-6-7-17)25(33)27-12-23-26-9-11-34-23/h2-5,9,11,17H,6-8,10,12-15H2,1H3,(H,27,33)
• InChIKey: FWXOKJFFTIPOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[(3-methylquinoxalin-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[(3-methylquinoxalin-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[(3-methyl-2-quinoxalinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3177911
• LogD (pH = 7.4): 2.0116055
• Log P: 2.034015
• Molar Refractivity: 141.569 cm^3
• Polarizability: 50.908905 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -5.87
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7