4-(2,5-dimethoxyphenyl)-3-{[ethyl(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 651104
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1(c(n[nH]c1=O)CN(CC)C)c1cc(ccc1OC)OC
• Canonical SMILES: CCN(Cc1n[nH]c(=O)n1c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C14H20N4O3/c1-5-17(2)9-13-15-16-14(19)18(13)11-8-10(20-3)6-7-12(11)21-4/h6-8H,5,9H2,1-4H3,(H,16,19)
• InChIKey: YUUCOUKNIUHSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.082871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032652523
• LogD (pH = 7.4): 1.1552956
• Log P: 1.25474
• 摩尔折射率: 78.9439 cm^3
• 极化性: 30.294205 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.95
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6