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

• ChemBase编号: 573264
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCNS(=O)(=O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CCNS(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C19H21FN4O2S/c1-27(25,26)21-14-13-19-22-18(12-11-15-7-3-2-4-8-15)23-24(19)17-10-6-5-9-16(17)20/h2-10,21H,11-14H2,1H3
• InChIKey: RTLGQZQUIHEEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2054257
• LogD (pH = 7.4): 3.2053912
• Log P: 3.2054517
• 摩尔折射率: 103.3021 cm^3
• 极化性: 40.154957 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.78
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7