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

• ChemBase编号: 430265
• 分子式: C12H15N3O2
• 平均质量: 233.2664
• 单一同位素质量: 233.11642674
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C12H15N3O2/c1-3-15-11(13-14-12(15)16)8-9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,16)
• InChIKey: AKKQJTMSYNQRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6972902
• LogD (pH = 7.4): 1.6969804
• Log P: 1.6972941
• 摩尔折射率: 63.996 cm^3
• 极化性: 24.406782 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.67
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4