N-(2,5-dimethoxyphenyl)-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 729223
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc(ccc1OC)OC)C2)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C)OC
• InChI: InChI=1S/C18H24N4O3/c1-11(2)17-13-10-22(8-7-14(13)20-21-17)18(23)19-15-9-12(24-3)5-6-16(15)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: CNCLKNFGSTZHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.628684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1436713
• LogD (pH = 7.4): 2.1441274
• Log P: 2.144158
• 摩尔折射率: 97.7079 cm^3
• 极化性: 36.195183 Å^3
• 极化表面积: 79.48 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.93
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4