1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 625955
• 分子式: C21H24N6O3S
• 平均质量: 440.51866
• 单一同位素质量: 440.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1snnc1C)CC
• InChI: InChI=1S/C21H24N6O3S/c1-4-27-17-9-10-26(21(29)19-13(2)23-25-31-19)12-16(17)18(24-27)20(28)22-11-14-5-7-15(30-3)8-6-14/h5-8H,4,9-12H2,1-3H3,(H,22,28)
• InChIKey: NKCJYBKRXBPVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9902525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3910824
• LogD (pH = 7.4): 1.3910831
• Log P: 1.3910832
• 摩尔折射率: 129.8444 cm^3
• 极化性: 43.557568 Å^3
• 极化表面积: 102.24 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: 1.35
• LOG S: -5.29
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4