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

• ChemBase编号: 342230
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(C)(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)CC(C)(C)C
• InChI: InChI=1S/C27H33N5O2/c1-27(2,3)17-24(33)31-15-13-23-22(19-31)25(26(34)29-18-21-11-7-8-14-28-21)30-32(23)16-12-20-9-5-4-6-10-20/h4-11,14H,12-13,15-19H2,1-3H3,(H,29,34)
• InChIKey: DHDAOCUYANCIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3,3-dimethylbutanoyl)-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: 13.839124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.07636
• LogD (pH = 7.4): 3.094098
• Log P: 3.0943294
• 摩尔折射率: 144.2286 cm^3
• 极化性: 50.68062 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: 2.23
• LOG S: -7.43
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8