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

• ChemBase编号: 739388
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: n1(c(nc(n1)C)CNC)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CNCc1nc(nn1c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C11H15N5O2S/c1-8-14-11(7-13-2)16(15-8)9-3-5-10(6-4-9)19(12,17)18/h3-6,13H,7H2,1-2H3,(H2,12,17,18)
• InChIKey: AQCOMZQKZTYWFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.673165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9761165
• LogD (pH = 7.4): -0.27830622
• Log P: 0.19752115
• 摩尔折射率: 72.9511 cm^3
• 极化性: 28.789394 Å^3
• 极化表面积: 102.9 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: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: 0.24
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 4