N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[4-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 330638
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(n2nccc2)cc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)n1cccn1)C(=O)NC1CC1
• InChI: InChI=1S/C28H28N6O3/c1-37-23-5-2-4-19(16-23)17-34-25-12-15-32(18-24(25)26(31-34)27(35)30-21-8-9-21)28(36)20-6-10-22(11-7-20)33-14-3-13-29-33/h2-7,10-11,13-14,16,21H,8-9,12,15,17-18H2,1H3,(H,30,35)
• InChIKey: MDEKMLRAWIELKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[4-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[4-(pyrazol-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-[4-(1H-pyrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7330532
• LogD (pH = 7.4): 2.7331104
• Log P: 2.7331111
• 摩尔折射率: 151.9951 cm^3
• 极化性: 52.94552 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.29
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6