1-(3-chlorophenyl)-4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

• ChemBase编号: 384783
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(n(nc(n1)C)C1CCCCC1)C1CN(C(=O)C1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(CC1=O)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C19H23ClN4O/c1-13-21-19(24(22-13)16-7-3-2-4-8-16)14-10-18(25)23(12-14)17-9-5-6-15(20)11-17/h5-6,9,11,14,16H,2-4,7-8,10,12H2,1H3
• InChIKey: KKLVXVMGZHUDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
• 别名: 1-(3-chlorophenyl)-4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.836395
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5743024
• LogD (pH = 7.4): 3.5743637
• Log P: 3.5743644
• 摩尔折射率: 109.394 cm^3
• 极化性: 37.563667 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3