4-(4-methylphenyl)-3-[1-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 600162
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(cc1)C)C(N1CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)[nH]nc1C(N1CCCC1)C
• InChI: InChI=1S/C15H20N4O/c1-11-5-7-13(8-6-11)19-14(16-17-15(19)20)12(2)18-9-3-4-10-18/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,20)
• InChIKey: MNCQJQMQHXDWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-3-[1-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methylphenyl)-5-[1-(pyrrolidin-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methylphenyl)-5-(1-pyrrolidin-1-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.039637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0323447
• LogD (pH = 7.4): 2.4919534
• Log P: 2.6056166
• 摩尔折射率: 78.345 cm^3
• 极化性: 29.946915 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.58
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3