1-(4-methylphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}methanesulfonamide

• ChemBase编号: 416995
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: S(=O)(=O)(NCc1c2n(nc1)cccc2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H17N3O2S/c1-13-5-7-14(8-6-13)12-22(20,21)18-11-15-10-17-19-9-3-2-4-16(15)19/h2-10,18H,11-12H2,1H3
• InChIKey: UMVPHWDMVHKEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}methanesulfonamide
• IUPAC传统名: 1-(4-methylphenyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}methanesulfonamide
• 别名: 1-(4-methylphenyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.956629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.332851
• LogD (pH = 7.4): 2.3318534
• Log P: 2.3329206
• 摩尔折射率: 97.2737 cm^3
• 极化性: 34.290237 Å^3
• 极化表面积: 63.47 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.68
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4