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

• ChemBase编号: 388403
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: n1(c(=O)[nH]nc1CN)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1n1c(CN)n[nH]c1=O
• InChI: InChI=1S/C11H14N4O3/c1-17-7-3-4-8(9(5-7)18-2)15-10(6-12)13-14-11(15)16/h3-5H,6,12H2,1-2H3,(H,14,16)
• InChIKey: LOJLHAIYDXLAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8828772
• LogD (pH = 7.4): -0.27909932
• Log P: -0.06786924
• 摩尔折射率: 64.126 cm^3
• 极化性: 24.798143 Å^3
• 极化表面积: 89.18 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.44
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4