3-(1-ethyl-1H-pyrazol-3-yl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

• ChemBase编号: 659457
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(c2nn(cc2)CC)nnc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1c1ccn(n1)CC)C
• InChI: InChI=1S/C15H17N5O/c1-4-19-8-7-12(18-19)15-17-16-10-20(15)13-9-11(2)5-6-14(13)21-3/h5-10H,4H2,1-3H3
• InChIKey: DPSCIEVDSDRQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3269548
• LogD (pH = 7.4): 2.3269968
• Log P: 2.3269973
• 摩尔折射率: 114.1086 cm^3
• 极化性: 31.514582 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.42
• LOG S: -3.33
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4