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

• ChemBase编号: 681871
• 分子式: C27H29N7O2
• 平均质量: 483.56486
• 单一同位素质量: 483.2382732
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C27H29N7O2/c1-19-16-24(32(2)30-19)27(36)33-14-12-23-22(18-33)25(26(35)29-17-21-10-6-7-13-28-21)31-34(23)15-11-20-8-4-3-5-9-20/h3-10,13,16H,11-12,14-15,17-18H2,1-2H3,(H,29,35)
• InChIKey: DNBFFBTUTGSJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6774757
• LogD (pH = 7.4): 1.6953316
• Log P: 1.6955645
• 摩尔折射率: 160.0199 cm^3
• 极化性: 51.20194 Å^3
• 极化表面积: 97.94 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: 1.72
• LOG S: -7.83
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7