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

• ChemBase编号: 755535
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: n1c(C(n2ncc(c2)C)C)onc1c1nnccc1
• Canonical SMILES: Cc1cnn(c1)C(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C12H12N6O/c1-8-6-14-18(7-8)9(2)12-15-11(17-19-12)10-4-3-5-13-16-10/h3-7,9H,1-2H3
• InChIKey: CIYHGNWVYDYXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4258596
• LogD (pH = 7.4): 1.4259574
• Log P: 1.4259588
• 摩尔折射率: 91.7977 cm^3
• 极化性: 25.751928 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 1.13
• LOG S: -2.04
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3