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

• ChemBase编号: 400289
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)c1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)c1n[nH]c(=O)n1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H19ClN4O2/c1-13-7-8-16(10-17(13)21)25-19(22-23-20(25)27)15-9-18(26)24(12-15)11-14-5-3-2-4-6-14/h2-8,10,15H,9,11-12H2,1H3,(H,23,27)
• InChIKey: NAAXDDAHXKSZKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.208987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4097013
• LogD (pH = 7.4): 3.403596
• Log P: 3.4097798
• 摩尔折射率: 102.8953 cm^3
• 极化性: 39.269333 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: 2.97
• LOG S: -4.52
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4