4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 740287
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(n(c(=O)[nH]n1)c1cc(c(cc1)OC)OC)c1c(nn(c1)CC)C
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1c1cn(nc1C)CC
• InChI: InChI=1S/C16H19N5O3/c1-5-20-9-12(10(2)19-20)15-17-18-16(22)21(15)11-6-7-13(23-3)14(8-11)24-4/h6-9H,5H2,1-4H3,(H,18,22)
• InChIKey: FMFQMUQZQKIHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-5-(1-ethyl-3-methylpyrazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3,4-dimethoxyphenyl)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.238191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7763512
• LogD (pH = 7.4): 1.7708588
• Log P: 1.7766461
• 摩尔折射率: 99.6803 cm^3
• 极化性: 33.181133 Å^3
• 极化表面积: 80.98 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: -3.22
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5