N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

• ChemBase编号: 536381
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)N(CC)C)CCC1)c1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-4-19(2)26(24,25)21-12-8-9-14(13-21)16-18-20(3)17(23)22(16)15-10-6-5-7-11-15/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3
• InChIKey: CZRTUVYUHFGWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
• IUPAC传统名: N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
• 别名: N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2580231
• LogD (pH = 7.4): 1.2580242
• Log P: 1.2580243
• 摩尔折射率: 99.4978 cm^3
• 极化性: 39.06188 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.55
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3