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

• ChemBase编号: 833994
• 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)C(n1nccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1C(n1cccn1)C
• InChI: InChI=1S/C14H15N5/c1-11-5-3-6-13(9-11)18-10-15-17-14(18)12(2)19-8-4-7-16-19/h3-10,12H,1-2H3
• InChIKey: NZWAHYXGRXAXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-methylphenyl)-3-[1-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 4-(3-methylphenyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-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): 2.0833797
• LogD (pH = 7.4): 2.0836406
• Log P: 2.083644
• 摩尔折射率: 96.6007 cm^3
• 极化性: 28.302582 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: 2.48
• LOG S: -3.17
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3