N-benzyl-4-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase编号: 374353
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(n(nc1c1ccc(S(=O)(=O)NCc2ccccc2)cc1)C)N(C)C
• Canonical SMILES: CN(c1nc(nn1C)c1ccc(cc1)S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-22(2)18-20-17(21-23(18)3)15-9-11-16(12-10-15)26(24,25)19-13-14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3
• InChIKey: QKRCZFNPTNDWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.813935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.55041
• LogD (pH = 7.4): 3.548996
• Log P: 3.550524
• 摩尔折射率: 125.1157 cm^3
• 极化性: 39.81175 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5