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

• ChemBase编号: 716862
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n(c(=O)[nH]n1)c1c(OCC)cccc1)c1c(nn(c1)CC)C
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1c1cn(nc1C)CC
• InChI: InChI=1S/C16H19N5O2/c1-4-20-10-12(11(3)19-20)15-17-18-16(22)21(15)13-8-6-7-9-14(13)23-5-2/h6-10H,4-5H2,1-3H3,(H,18,22)
• InChIKey: HIJXRKXIQPDNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethoxyphenyl)-5-(1-ethyl-3-methylpyrazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethoxyphenyl)-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: 9.231353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2908294
• LogD (pH = 7.4): 2.2852468
• Log P: 2.2911253
• 摩尔折射率: 97.9657 cm^3
• 极化性: 32.47488 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.78
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5