3-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-methyl-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 732916
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(nc(nn1C)c1cnccc1)C(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(c1nc(nn1C)c1cccnc1)C
• InChI: InChI=1S/C15H18N6/c1-10-8-11(2)21(18-10)12(3)15-17-14(19-20(15)4)13-6-5-7-16-9-13/h5-9,12H,1-4H3
• InChIKey: IQTCIVBDEJTTNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9022259
• LogD (pH = 7.4): 1.9113141
• Log P: 1.9114308
• 摩尔折射率: 114.4678 cm^3
• 极化性: 30.921034 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.07
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3