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

• ChemBase编号: 648095
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(nn(c1CCNS(=O)(=O)C)CCc1ccccc1)c1ccncc1
• Canonical SMILES: CS(=O)(=O)NCCc1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C18H21N5O2S/c1-26(24,25)20-13-9-17-21-18(16-7-11-19-12-8-16)22-23(17)14-10-15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13-14H2,1H3
• InChIKey: YUHFBVRXQXWKGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.235486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7891035
• LogD (pH = 7.4): 1.7901889
• Log P: 1.7902614
• 摩尔折射率: 122.3019 cm^3
• 极化性: 39.589127 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.53
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7