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

• ChemBase编号: 345112
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1(c(nc(n1)CC(C)C)CCn1nccc1C)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1nccc1C)c1ccccc1)C
• InChI: InChI=1S/C18H23N5/c1-14(2)13-17-20-18(10-12-22-15(3)9-11-19-22)23(21-17)16-7-5-4-6-8-16/h4-9,11,14H,10,12-13H2,1-3H3
• InChIKey: JPMBSZKOFMWEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methylpropyl)-5-[2-(5-methylpyrazol-1-yl)ethyl]-1-phenyl-1,2,4-triazole
• 别名: 3-isobutyl-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1-phenyl-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): 3.7955775
• LogD (pH = 7.4): 3.796124
• Log P: 3.796131
• 摩尔折射率: 104.6868 cm^3
• 极化性: 35.50536 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: 3.67
• LOG S: -4.59
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6