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

• ChemBase编号: 715068
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n(nc(n1)C)c1ccc(S(=O)(=O)N)cc1)c1cc(N(C)C)ccc1
• Canonical SMILES: Cc1nn(c(n1)c1cccc(c1)N(C)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H19N5O2S/c1-12-19-17(13-5-4-6-15(11-13)21(2)3)22(20-12)14-7-9-16(10-8-14)25(18,23)24/h4-11H,1-3H3,(H2,18,23,24)
• InChIKey: GVHHXOYLZRSYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.673053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7091618
• LogD (pH = 7.4): 2.7599552
• Log P: 2.760857
• 摩尔折射率: 109.9063 cm^3
• 极化性: 38.64418 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: 2.34
• LOG S: -3.8
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4