2,4-dimethoxy-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzene-1-sulfonamide

• ChemBase编号: 773256
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)NCc1c2n(nc1)cccc2
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H17N3O4S/c1-22-13-6-7-16(15(9-13)23-2)24(20,21)18-11-12-10-17-19-8-4-3-5-14(12)19/h3-10,18H,11H2,1-2H3
• InChIKey: ZAAYQLHVZYGENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzene-1-sulfonamide
• IUPAC传统名: 2,4-dimethoxy-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzenesulfonamide
• 别名: 2,4-dimethoxy-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.896987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7419487
• LogD (pH = 7.4): 1.7407967
• Log P: 1.7420204
• 摩尔折射率: 100.5715 cm^3
• 极化性: 35.71191 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.88
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5