3-(4-methoxyphenyl)-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole

• ChemBase编号: 469269
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c2c(n[nH]c2)c2ccc(cc2)OC)n2c(nn1)cccc2C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1nnc2n1c(C)ccc2
• InChI: InChI=1S/C17H15N5O/c1-11-4-3-5-15-19-21-17(22(11)15)14-10-18-20-16(14)12-6-8-13(23-2)9-7-12/h3-10H,1-2H3,(H,18,20)
• InChIKey: DOPJJDXALKDOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• IUPAC传统名: 3-(4-methoxyphenyl)-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• 别名: 3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5-methyl[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.345926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2028818
• LogD (pH = 7.4): 2.2030156
• Log P: 2.2030177
• 摩尔折射率: 101.3187 cm^3
• 极化性: 34.7367 Å^3
• 极化表面积: 68.1 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: 2.38
• LOG S: -3.46
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3