3-{5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 605940
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n1c(c2cc(n[nH]2)c2ccc(cc2)OC)onc1c1nnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H14N6O2/c1-10-3-8-13(20-19-10)16-18-17(25-23-16)15-9-14(21-22-15)11-4-6-12(24-2)7-5-11/h3-9H,1-2H3,(H,21,22)
• InChIKey: JJQUULMNUBVYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[5-(4-methoxyphenyl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• Acid pKa: 9.160779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.449404
• LogD (pH = 7.4): 2.4422662
• Log P: 2.4495237
• 摩尔折射率: 113.905 cm^3
• 极化性: 36.27363 Å^3
• 极化表面积: 102.61 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: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.5
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 4