1-(cyclopropylmethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 783796
• Molecular Formular: C26H33N7O2
• Molecular Mass: 475.58592
• Monoisotopic Mass: 475.26957333
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)CC(C)C)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C26H33N7O2/c1-17(2)12-20-13-23(31(3)29-20)26(35)32-11-9-22-21(16-32)24(30-33(22)15-18-7-8-18)25(34)28-14-19-6-4-5-10-27-19/h4-6,10,13,17-18H,7-9,11-12,14-16H2,1-3H3,(H,28,34)
• InChIKey: KWMCSSXIFXNODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8770777
• LogD (pH = 7.4): 1.8948987
• Log P: 1.8951311
• Molar Refractivity: 156.3708 cm^3
• Polarizability: 50.175766 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.05
• LOG S: -7.41
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 7