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

• ChemBase编号: 618320
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(nn(c1CCc1ccc(S(=O)(=O)NC)cc1)CC)c1ccncc1
• Canonical SMILES: CCn1nc(nc1CCc1ccc(cc1)S(=O)(=O)NC)c1ccncc1
• InChI: InChI=1S/C18H21N5O2S/c1-3-23-17(21-18(22-23)15-10-12-20-13-11-15)9-6-14-4-7-16(8-5-14)26(24,25)19-2/h4-5,7-8,10-13,19H,3,6,9H2,1-2H3
• InChIKey: GGSQZOHMHXRWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.359506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4835346
• LogD (pH = 7.4): 2.4843857
• Log P: 2.4848375
• 摩尔折射率: 122.9565 cm^3
• 极化性: 39.47194 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: 2.05
• LOG S: -3.66
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6