3-methyl-6-{5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 590985
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(noc1C(Cn1nccc1)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C(Cn1cccn1)C
• InChI: InChI=1S/C13H14N6O/c1-9(8-19-7-3-6-14-19)13-15-12(18-20-13)11-5-4-10(2)16-17-11/h3-7,9H,8H2,1-2H3
• InChIKey: SGJSJUGEYAIHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(pyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-methyl-2-(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): 1.329674
• LogD (pH = 7.4): 1.3298239
• Log P: 1.3298258
• 摩尔折射率: 96.128 cm^3
• 极化性: 27.50903 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: 1.3
• LOG S: -2.28
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4