3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-cyclohexyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 506326
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)c1n[nH]c(=O)n1C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c24-17-11-15(13-22(17)12-14-7-3-1-4-8-14)18-20-21-19(25)23(18)16-9-5-2-6-10-16/h1,3-4,7-8,15-16H,2,5-6,9-13H2,(H,21,25)
• InChIKey: QFACNTPAHBLROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-cyclohexyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-cyclohexyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.08027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4336152
• LogD (pH = 7.4): 2.4327881
• Log P: 2.4336257
• 摩尔折射率: 94.2859 cm^3
• 极化性: 36.369267 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4