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

• ChemBase编号: 788693
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C24H25N5O3/c1-32-18-6-4-5-16(13-18)14-29-21-10-12-28(24(31)20-7-2-3-11-25-20)15-19(21)22(27-29)23(30)26-17-8-9-17/h2-7,11,13,17H,8-10,12,14-15H2,1H3,(H,26,30)
• InChIKey: AIBAWFZCKQKVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8154547
• LogD (pH = 7.4): 1.8154702
• Log P: 1.8154706
• 摩尔折射率: 131.1045 cm^3
• 极化性: 44.994144 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.91
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5