(5R)-5-[1-(4-chloro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 515134
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: n1(c(nc(n1)CCc1ccccc1)[C@@H]1NC(=O)CC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: O=C1CC[C@@H](N1)c1nc(nn1c1ccc(cc1C)Cl)CCc1ccccc1
• InChI: InChI=1S/C21H21ClN4O/c1-14-13-16(22)8-10-18(14)26-21(17-9-12-20(27)23-17)24-19(25-26)11-7-15-5-3-2-4-6-15/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,23,27)/t17-/m1/s1
• InChIKey: GDBHUICZHDGXAV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[1-(4-chloro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: (5R)-5-[1-(4-chloro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.171016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6586905
• LogD (pH = 7.4): 4.658635
• Log P: 4.6587024
• 摩尔折射率: 107.2719 cm^3
• 极化性: 41.102287 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5