1-[(2-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 315278
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1nc(cn1Cc1c(CN2C(=O)CCC2)cccc1)C1CC=CCC1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1Cn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C20H24N4O/c25-20-11-6-12-23(20)13-17-9-4-5-10-18(17)14-24-15-19(21-22-24)16-7-2-1-3-8-16/h1-2,4-5,9-10,15-16H,3,6-8,11-14H2
• InChIKey: FJTNDVZLLTUSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-{[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• 别名: 1-{2-[(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)methyl]benzyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0229442
• LogD (pH = 7.4): 3.0229478
• Log P: 3.022948
• 摩尔折射率: 110.5505 cm^3
• 极化性: 37.296665 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5