3-{5-[2-(dimethylamino)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 316404
• 分子式: C17H18FN5O2S
• 平均质量: 375.4205232
• 单一同位素质量: 375.11652406
• SMILES: n1(c(nc(n1)C)c1c(N(C)C)cccc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1nc(n(n1)c1cc(ccc1F)S(=O)(=O)N)c1ccccc1N(C)C
• InChI: InChI=1S/C17H18FN5O2S/c1-11-20-17(13-6-4-5-7-15(13)22(2)3)23(21-11)16-10-12(26(19,24)25)8-9-14(16)18/h4-10H,1-3H3,(H2,19,24,25)
• InChIKey: NAVBKBXVLLEQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(dimethylamino)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-{5-[2-(dimethylamino)phenyl]-3-methyl-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide
• 别名: 3-{5-[2-(dimethylamino)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9022188
• LogD (pH = 7.4): 2.9059782
• Log P: 2.9078279
• 摩尔折射率: 110.1227 cm^3
• 极化性: 38.330116 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4