1-(2-methoxyphenyl)-3-methyl-5-(3-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 631566
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)c1[nH]nc(c1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1c1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H15N5O/c1-9-8-11(17-16-9)14-15-10(2)18-19(14)12-6-4-5-7-13(12)20-3/h4-8H,1-3H3,(H,16,17)
• InChIKey: KZBJQZZGQJIWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-methyl-5-(3-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methoxyphenyl)-3-methyl-5-(5-methyl-2H-pyrazol-3-yl)-1,2,4-triazole
• 别名: 1-(2-methoxyphenyl)-3-methyl-5-(3-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.417394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0751817
• LogD (pH = 7.4): 2.075077
• Log P: 2.075486
• 摩尔折射率: 87.9394 cm^3
• 极化性: 29.645477 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.85
• LOG S: -3.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3