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

• ChemBase编号: 573555
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C28H31N7O2/c1-20-17-25(33(2)31-20)28(37)34-16-12-24-23(19-34)26(32-35(24)18-22-10-14-29-15-11-22)27(36)30-13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,14-15,17H,6,9,12-13,16,18-19H2,1-2H3,(H,30,36)
• InChIKey: GLXLRBVQSDVXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(3-phenylpropyl)-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.989505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8857791
• LogD (pH = 7.4): 2.0558403
• Log P: 2.0586612
• 摩尔折射率: 165.1431 cm^3
• 极化性: 53.11608 Å^3
• 极化表面积: 97.94 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: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -7.83
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8