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

• ChemBase编号: 382032
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(n(nc1CC1CCN(CC1)C)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H23N5O2S/c1-20-9-7-12(8-10-20)11-15-18-16(21(2)19-15)13-3-5-14(6-4-13)24(17,22)23/h3-6,12H,7-11H2,1-2H3,(H2,17,22,23)
• InChIKey: DOMPNBIWCUPHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.066053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6934602
• LogD (pH = 7.4): -0.008109479
• Log P: 1.2251859
• 摩尔折射率: 116.3208 cm^3
• 极化性: 37.173508 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.82
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4