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

• ChemBase编号: 596486
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscn1)CC
• InChI: InChI=1S/C21H23N5O3S/c1-3-26-18-8-9-25(21(28)17-12-30-13-23-17)11-16(18)19(24-26)20(27)22-10-14-4-6-15(29-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,27)
• InChIKey: YHKHXZHBQFEEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.583178
• LogD (pH = 7.4): 1.5831791
• Log P: 1.5831792
• 摩尔折射率: 126.0072 cm^3
• 极化性: 42.61157 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.33
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4