3-{5-[3-(3-methylphenyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 481085
• 分子式: C16H12N6O
• 平均质量: 304.30608
• 单一同位素质量: 304.10725903
• SMILES: n1c(c2c(n[nH]c2)c2cc(ccc2)C)onc1c1nnccc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H12N6O/c1-10-4-2-5-11(8-10)14-12(9-18-21-14)16-19-15(22-23-16)13-6-3-7-17-20-13/h2-9H,1H3,(H,18,21)
• InChIKey: NKCISFCLAODLRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0689988
• LogD (pH = 7.4): 3.0665958
• Log P: 3.0690594
• 摩尔折射率: 108.014 cm^3
• 极化性: 33.776264 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.72
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3