3-cyclobutyl-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 666404
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(n[nH]c1=O)C1CCC1
• InChI: InChI=1S/C13H15N3O/c1-9-5-7-11(8-6-9)16-12(10-3-2-4-10)14-15-13(16)17/h5-8,10H,2-4H2,1H3,(H,15,17)
• InChIKey: DRHRCWZHZBUPSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.69

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.632642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0595329
• LogD (pH = 7.4): 3.057219
• Log P: 3.0595624
• 摩尔折射率: 64.8813 cm^3
• 极化性: 24.738441 Å^3
• 极化表面积: 44.7 Å^2