1-{1-[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 377356
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCCCC1)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1nc(nn1C1CCCCC1)COc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16(24-14-8-13-20(24)26)21-22-19(15-27-18-11-6-3-7-12-18)23-25(21)17-9-4-2-5-10-17/h3,6-7,11-12,16-17H,2,4-5,8-10,13-15H2,1H3
• InChIKey: MIFACYOKQCVFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{1-[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.486783
• LogD (pH = 7.4): 3.4867868
• Log P: 3.4867868
• 摩尔折射率: 115.2663 cm^3
• 极化性: 40.133854 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: 3.19
• LOG S: -4.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6