1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 422418
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc3c1CCCC3)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1n(C)nc2c1CCCC2)CC
• InChI: InChI=1S/C26H32N6O3/c1-4-32-22-13-14-31(26(34)24-19-7-5-6-8-21(19)28-30(24)2)16-20(22)23(29-32)25(33)27-15-17-9-11-18(35-3)12-10-17/h9-12H,4-8,13-16H2,1-3H3,(H,27,33)
• InChIKey: IOGLJTVSIFBCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-ethyl-N-(4-methoxybenzyl)-5-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2124925
• LogD (pH = 7.4): 2.2125664
• Log P: 2.2125673
• Molar Refractivity: 157.0101 cm^3
• Polarizability: 49.838707 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.41
• LOG S: -7.03
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 4