1-ethyl-3-methyl-5-(3-phenyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 827249
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c2c(n[nH]c2)c2ccccc2)nc(nn1CC)C
• Canonical SMILES: CCn1nc(nc1c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C14H15N5/c1-3-19-14(16-10(2)18-19)12-9-15-17-13(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,15,17)
• InChIKey: SMBGPTPGCWZWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9374242
• LogD (pH = 7.4): 2.9374888
• Log P: 2.9374905
• 摩尔折射率: 97.0617 cm^3
• 极化性: 29.686413 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.49
• LOG S: -3.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3