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

• ChemBase编号: 412934
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1(C(c2nc(no2)c2nnccc2)C)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H14N6O/c1-8-7-9(2)19(17-8)10(3)13-15-12(18-20-13)11-5-4-6-14-16-11/h4-7,10H,1-3H3
• InChIKey: PVTMQNMSPQNITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(3,5-dimethyl-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): 1.2810158
• LogD (pH = 7.4): 1.2833745
• Log P: 1.2834046
• 摩尔折射率: 96.4977 cm^3
• 极化性: 27.506475 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: 1.59
• LOG S: -2.53
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3