4-{2-[3-ethyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 463877
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nc(n1)CC)CCc1ccc(S(=O)(=O)NC)cc1)c1ncccc1
• Canonical SMILES: CCc1nn(c(n1)CCc1ccc(cc1)S(=O)(=O)NC)c1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-3-16-21-18(23(22-16)17-6-4-5-13-20-17)12-9-14-7-10-15(11-8-14)26(24,25)19-2/h4-8,10-11,13,19H,3,9,12H2,1-2H3
• InChIKey: GDABKOQNLYKDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-ethyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{2-[5-ethyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-N-methylbenzenesulfonamide
• 别名: 4-[2-(3-ethyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.359104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2184215
• LogD (pH = 7.4): 3.2181964
• Log P: 3.2186348
• 摩尔折射率: 101.8199 cm^3
• 极化性: 38.80836 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6