5-benzoyl-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 648478
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H29N5O2/c35-28(31-16-7-10-22-8-3-1-4-9-22)27-25-21-33(29(36)24-11-5-2-6-12-24)19-15-26(25)34(32-27)20-23-13-17-30-18-14-23/h1-6,8-9,11-14,17-18H,7,10,15-16,19-21H2,(H,31,35)
• InChIKey: LANOXDSAHOEICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-N-(3-phenylpropyl)-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.989511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4066672
• LogD (pH = 7.4): 3.5766106
• Log P: 3.5794299
• 摩尔折射率: 151.7707 cm^3
• 极化性: 52.76757 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -7.42
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8