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

• ChemBase编号: 515135
• 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)C(CC)CC)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)CC
• InChI: InChI=1S/C27H33N5O2/c1-3-21(4-2)27(34)31-16-14-24-23(19-31)25(26(33)29-18-22-12-8-9-15-28-22)30-32(24)17-13-20-10-6-5-7-11-20/h5-12,15,21H,3-4,13-14,16-19H2,1-2H3,(H,29,33)
• InChIKey: QXDFNNZVEJSJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylbutanoyl)-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-ethylbutanoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2-ethylbutanoyl)-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: 13.839123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4768486
• LogD (pH = 7.4): 3.4945867
• Log P: 3.4948182
• 摩尔折射率: 144.3804 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7