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

• ChemBase编号: 577698
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1(c(=O)[nH]nc1CCC)c1c(cc(cc1)OC)C
• Canonical SMILES: CCCc1n[nH]c(=O)n1c1ccc(cc1C)OC
• InChI: InChI=1S/C13H17N3O2/c1-4-5-12-14-15-13(17)16(12)11-7-6-10(18-3)8-9(11)2/h6-8H,4-5H2,1-3H3,(H,15,17)
• InChIKey: CKDXJBPSIVXHSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8226016
• LogD (pH = 7.4): 2.8203294
• Log P: 2.8226306
• 摩尔折射率: 68.5722 cm^3
• 极化性: 26.153069 Å^3
• 极化表面积: 53.93 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: 3.27
• LOG S: -3.8
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4