4-[(4-methoxyphenyl)methyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 385151
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1n[nH]c(=O)n1Cc1ccc(cc1)OC
• InChI: InChI=1S/C13H17N3O2/c1-3-4-12-14-15-13(17)16(12)9-10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,17)
• InChIKey: AJCKVINJTXPCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-5-propyl-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxybenzyl)-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.507708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.37572
• LogD (pH = 7.4): 2.3754108
• Log P: 2.375724
• 摩尔折射率: 68.366 cm^3
• 极化性: 26.242363 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 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: -3.39
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5