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

• ChemBase编号: 447985
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CC(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C26H31N5O2/c1-19(2)16-24(32)30-14-12-23-22(18-30)25(26(33)28-17-21-10-6-7-13-27-21)29-31(23)15-11-20-8-4-3-5-9-20/h3-10,13,19H,11-12,14-18H2,1-2H3,(H,28,33)
• InChIKey: KJGVPWHBNJHNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutanoyl)-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-methylbutanoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-methylbutanoyl)-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): 2.7763128
• LogD (pH = 7.4): 2.794051
• Log P: 2.7942824
• 摩尔折射率: 139.7535 cm^3
• 极化性: 48.83943 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: 1.84
• LOG S: -6.92
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7