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

• ChemBase编号: 349138
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1c1cnn(c1)CC
• InChI: InChI=1S/C15H17N5O2/c1-4-19-9-11(8-16-19)14-17-18-15(21)20(14)13-6-5-12(22-3)7-10(13)2/h5-9H,4H2,1-3H3,(H,18,21)
• InChIKey: VXTGWLVTPHLXPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3162735
• LogD (pH = 7.4): 2.3105958
• Log P: 2.3163686
• 摩尔折射率: 93.6668 cm^3
• 极化性: 30.641638 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.68
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4