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

• ChemBase编号: 317251
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(n(nc(n1)CC(C)C)C(C)C)CCn1ncc(c1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ncc(c1)C)C(C)C)C
• InChI: InChI=1S/C15H25N5/c1-11(2)8-14-17-15(20(18-14)12(3)4)6-7-19-10-13(5)9-16-19/h9-12H,6-8H2,1-5H3
• InChIKey: CSQGZGXHWJMSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-isopropyl-3-(2-methylpropyl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-isobutyl-1-isopropyl-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-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): 3.247623
• LogD (pH = 7.4): 3.2481093
• Log P: 3.2481155
• 摩尔折射率: 104.2874 cm^3
• 极化性: 30.672876 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.47
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6