4-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 394439
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(n1)CCOC)C1CCCCC1)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: COCCc1nn(c(n1)C1CC(=O)N(C1)C1CCCC1)C1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-26-12-11-18-21-20(24(22-18)17-9-3-2-4-10-17)15-13-19(25)23(14-15)16-7-5-6-8-16/h15-17H,2-14H2,1H3
• InChIKey: ZLVKHAYPWYTMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-cyclopentylpyrrolidin-2-one
• 别名: 4-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5960305
• LogD (pH = 7.4): 2.5960727
• Log P: 2.5960732
• 摩尔折射率: 112.3776 cm^3
• 极化性: 38.9685 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6