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

• ChemBase编号: 338819
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(n(c2cc(ccc2)C)cnn1)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nncn1c1cccc(c1)C
• InChI: InChI=1S/C14H15N5/c1-3-18-9-12(8-16-18)14-17-15-10-19(14)13-6-4-5-11(2)7-13/h4-10H,3H2,1-2H3
• InChIKey: SMYBIIABNFYNEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0987103
• LogD (pH = 7.4): 2.0988169
• Log P: 2.0988183
• 摩尔折射率: 108.0174 cm^3
• 极化性: 29.00073 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.72
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3