5-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 492814
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H25N7O2/c1-26-18-10-11-27(19(29)13-28-23-16-8-4-5-9-17(16)24-28)12-15(18)20(25-26)21(30)22-14-6-2-3-7-14/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,30)
• InChIKey: UZVPLJQYSULIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(1,2,3-benzotriazol-2-yl)acetyl]-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2H-1,2,3-benzotriazol-2-ylacetyl)-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3033648
• LogD (pH = 7.4): 1.3033658
• Log P: 1.3033658
• 摩尔折射率: 134.1262 cm^3
• 极化性: 42.947277 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.27
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4