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

• ChemBase编号: 475324
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(nn1c1ccccn1)C)C
• InChI: InChI=1S/C15H18N6/c1-4-9-20-10-13(11(2)18-20)15-17-12(3)19-21(15)14-7-5-6-8-16-14/h5-8,10H,4,9H2,1-3H3
• InChIKey: GFSSCWFDOCNRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6668644
• LogD (pH = 7.4): 2.6671274
• Log P: 2.6671307
• 摩尔折射率: 104.2439 cm^3
• 极化性: 31.009512 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.96
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4