5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 669752
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: n1(C(c2nc(n[nH]2)CC(C)C)C)nc(cc1C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C13H21N5/c1-8(2)6-12-14-13(16-15-12)11(5)18-10(4)7-9(3)17-18/h7-8,11H,6H2,1-5H3,(H,14,15,16)
• InChIKey: XLCKOJMJHXSLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-(2-methylpropyl)-2H-1,2,4-triazole
• 别名: 5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-isobutyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.009774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6407206
• LogD (pH = 7.4): 2.6331415
• Log P: 2.6434114
• 摩尔折射率: 84.3985 cm^3
• 极化性: 27.068993 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4