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

• ChemBase编号: 592818
• 分子式: C23H29N7O2
• 平均质量: 435.52206
• 单一同位素质量: 435.2382732
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H29N7O2/c1-15(2)13-30-19-7-9-29(23(32)20-10-16(3)26-28(20)4)14-18(19)21(27-30)22(31)25-12-17-6-5-8-24-11-17/h5-6,8,10-11,15H,7,9,12-14H2,1-4H3,(H,25,31)
• InChIKey: XAQGZVYLTXQBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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: 13.9031105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77261394
• LogD (pH = 7.4): 0.84424627
• Log P: 0.84526145
• 摩尔折射率: 144.9187 cm^3
• 极化性: 45.387882 Å^3
• 极化表面积: 97.94 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: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.97
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5