5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 674877
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(nc(n1)C1CC1)c1cc(S(=O)(=O)N)c(c(c1)C)C)c1c(cncc1)C
• Canonical SMILES: Cc1cc(cc(c1C)S(=O)(=O)N)c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C19H21N5O2S/c1-11-8-15(9-17(13(11)3)27(20,25)26)19-22-18(14-4-5-14)23-24(19)16-6-7-21-10-12(16)2/h6-10,14H,4-5H2,1-3H3,(H2,20,25,26)
• InChIKey: LAKPGENGUGVJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• 极化性: 41.17176 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.241448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5475278
• LogD (pH = 7.4): 3.1070068
• Log P: 3.5393038
• 摩尔折射率: 115.8436 cm^3

Provided by Chembridge

• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.46