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

• ChemBase编号: 474770
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cccnc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H26N6O2/c1-16(2)14-29-20-7-10-28(23(31)18-6-4-9-25-13-18)15-19(20)21(27-29)22(30)26-12-17-5-3-8-24-11-17/h3-6,8-9,11,13,16H,7,10,12,14-15H2,1-2H3,(H,26,30)
• InChIKey: ZANAQWYMOOQGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-(3-pyridinylcarbonyl)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0709105
• LogD (pH = 7.4): 1.1472816
• Log P: 1.1483577
• 摩尔折射率: 129.3894 cm^3
• 极化性: 44.13397 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.21
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5