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

• ChemBase编号: 384520
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H27N5O2/c1-17(2)15-29-21-10-12-28(24(31)19-8-4-3-5-9-19)16-20(21)22(27-29)23(30)26-14-18-7-6-11-25-13-18/h3-9,11,13,17H,10,12,14-16H2,1-2H3,(H,26,30)
• InChIKey: KRVCWOUSVRZQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-1-isobutyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2935019
• LogD (pH = 7.4): 2.3650165
• Log P: 2.3660302
• 摩尔折射率: 131.5463 cm^3
• 极化性: 45.017708 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5