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

• ChemBase编号: 536627
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N2CC(NCC2)C)ccc1
• Canonical SMILES: CC1NCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-10-22(7-6-17-11)16(23)13-4-3-5-14(8-13)26(24,25)18-9-15-19-12(2)20-21-15/h3-5,8,11,17-18H,6-7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: BDNNJQGLMRUOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010058
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3377435
• LogD (pH = 7.4): -0.60838693
• Log P: -0.27224025
• 摩尔折射率: 98.5841 cm^3
• 极化性: 37.642654 Å^3
• 极化表面积: 120.08 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: 6
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.37
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4