N,N-dimethyl-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 692025
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(N1CCN(Cc2nnn(c2)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C15H22N6O2S/c1-18(2)24(22,23)20-10-8-19(9-11-20)12-14-13-21(17-16-14)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
• InChIKey: NMPZLMIESHBARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21473831
• LogD (pH = 7.4): 0.26078776
• Log P: 0.26140758
• 摩尔折射率: 93.2876 cm^3
• 极化性: 37.059555 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.69
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3