N,N-dimethyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-sulfonamide

• ChemBase编号: 678687
• 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)Cn2c(ncc2)C)C)CCC1)N(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)N(C)C)Cn1ccnc1C
• InChI: InChI=1S/C15H25N7O2S/c1-12-16-7-9-21(12)11-14-17-18-15(20(14)4)13-6-5-8-22(10-13)25(23,24)19(2)3/h7,9,13H,5-6,8,10-11H2,1-4H3
• InChIKey: TXJGWIXNXYTHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3823473
• LogD (pH = 7.4): -1.5995635
• Log P: -1.3772606
• 摩尔折射率: 96.8108 cm^3
• 极化性: 37.031303 Å^3
• 极化表面积: 89.15 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: -1.68
• LOG S: -1.75
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 3