5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 397339
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(n(nc(n1)CCOC)CCc1ccccc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: COCCc1nn(c(n1)[C@@H]1CCCN1S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N4O3S/c1-25-14-11-17-19-18(16-9-6-12-22(16)26(2,23)24)21(20-17)13-10-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1
• InChIKey: OUKMBYUAQBSOIL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7364697
• LogD (pH = 7.4): 1.736491
• Log P: 1.7364912
• 摩尔折射率: 112.3085 cm^3
• 极化性: 39.330902 Å^3
• 极化表面积: 77.32 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: 0
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7