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

• ChemBase编号: 339750
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: n1(c(=O)[nH]nc1CN)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(CN)n[nH]c1=O)C
• InChI: InChI=1S/C11H14N4O2/c1-7-3-4-9(17-2)8(5-7)15-10(6-12)13-14-11(15)16/h3-5H,6,12H2,1-2H3,(H,14,16)
• InChIKey: VNSXJCYTMYLTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2117839
• LogD (pH = 7.4): 0.39198795
• Log P: 0.6032028
• 摩尔折射率: 62.704 cm^3
• 极化性: 24.012104 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.68
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 3