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

• ChemBase编号: 633313
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1(c(=O)[nH]nc1CN)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(CN)n[nH]c1=O
• InChI: InChI=1S/C12H16N4O2/c1-18-10-4-2-9(3-5-10)6-7-16-11(8-13)14-15-12(16)17/h2-5H,6-8,13H2,1H3,(H,15,17)
• InChIKey: AYTKVAKMARXAFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.380698
• LogD (pH = 7.4): 0.2332238
• Log P: 0.5951509
• 摩尔折射率: 67.2528 cm^3
• 极化性: 25.936802 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.65
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 5