N-ethyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-methylpiperidine-1-sulfonamide

• ChemBase编号: 658200
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C15H25N7O2S/c1-4-19(2)25(23,24)22-8-5-6-13(10-22)15-18-17-14(20(15)3)11-21-9-7-16-12-21/h7,9,12-13H,4-6,8,10-11H2,1-3H3
• InChIKey: HOZSUHSKDMDYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-methylpiperidine-1-sulfonamide
• IUPAC传统名: N-ethyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-methylpiperidine-1-sulfonamide
• 别名: N-ethyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-methylpiperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6689892
• LogD (pH = 7.4): -1.2042267
• Log P: -1.1435174
• 摩尔折射率: 97.1187 cm^3
• 极化性: 37.10552 Å^3
• 极化表面积: 89.15 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: 0
• Log P: -1.23
• LOG S: -2.14
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4