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

• ChemBase编号: 458930
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)C)C)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H31N5O2/c1-21-11-12-25(22(2)18-21)30(37)34-16-14-27-26(20-34)28(29(36)32-19-24-10-6-7-15-31-24)33-35(27)17-13-23-8-4-3-5-9-23/h3-12,15,18H,13-14,16-17,19-20H2,1-2H3,(H,32,36)
• InChIKey: BODDSHUKKZJXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethylbenzoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,4-dimethylbenzoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,4-dimethylbenzoyl)-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: 13.83904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2252064
• LogD (pH = 7.4): 4.2429447
• Log P: 4.243176
• 摩尔折射率: 156.7299 cm^3
• 极化性: 54.37875 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -8.41
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7