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

• ChemBase编号: 577844
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(c2nn(cc2)CC)n[nH]c1=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1c1ccn(n1)CC
• InChI: InChI=1S/C15H17N5O2/c1-4-19-8-7-12(18-19)14-16-17-15(21)20(14)13-6-5-11(22-3)9-10(13)2/h5-9H,4H2,1-3H3,(H,17,21)
• InChIKey: CPNZXBBPHQWEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-3-yl)-4-(4-methoxy-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-ethylpyrazol-3-yl)-4-(4-methoxy-2-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1-ethyl-1H-pyrazol-3-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: 9.185406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.702133
• LogD (pH = 7.4): 2.6956933
• Log P: 2.702219
• 摩尔折射率: 93.2948 cm^3
• 极化性: 30.644953 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: 2.9
• LOG S: -3.86
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4