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

• ChemBase编号: 864143
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C13H15N3O2/c1-8-7-10(18-2)5-6-11(8)16-12(9-3-4-9)14-15-13(16)17/h5-7,9H,3-4H2,1-2H3,(H,15,17)
• InChIKey: TYXBKJLDYAEWEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4572928
• LogD (pH = 7.4): 2.4549768
• Log P: 2.4573224
• 摩尔折射率: 66.7435 cm^3
• 极化性: 25.432192 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.26
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3