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

• ChemBase编号: 372105
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(c2nc(no2)c2nnccc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)c1cccnn1)C(C)C
• InChI: InChI=1S/C14H16N6O/c1-4-20-12(8-11(18-20)9(2)3)14-16-13(19-21-14)10-6-5-7-15-17-10/h5-9H,4H2,1-3H3
• InChIKey: LANMGJXBCXTJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-[5-(2-ethyl-5-isopropylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-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): 2.1725075
• LogD (pH = 7.4): 2.1725423
• Log P: 2.1725428
• 摩尔折射率: 111.8436 cm^3
• 极化性: 30.100065 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.74
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4