4-methyl-5-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 574460
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1(c2ncc(c3cn(nc3)CCC(C)C)c(c2)C)cnnc1
• Canonical SMILES: CC(CCn1ncc(c1)c1cnc(cc1C)n1cnnc1)C
• InChI: InChI=1S/C16H20N6/c1-12(2)4-5-22-9-14(7-20-22)15-8-17-16(6-13(15)3)21-10-18-19-11-21/h6-12H,4-5H2,1-3H3
• InChIKey: BGTBYKKFXBOLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-methyl-5-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 极化性: 33.616554 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3328297
• LogD (pH = 7.4): 2.3519194
• Log P: 2.3521686
• 摩尔折射率: 109.8822 cm^3

Provided by Chembridge

• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.36