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

• ChemBase编号: 439648
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1noc(n1)C
• InChI: InChI=1S/C18H16N6O2/c1-12-19-17(23-26-12)11-24-9-8-16(22-24)14-5-3-4-13(10-14)15-6-7-18(25-2)21-20-15/h3-10H,11H2,1-2H3
• InChIKey: NXARSPHFXQMMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC传统名: 3-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridazine
• 别名: 3-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.689526
• LogD (pH = 7.4): 2.689628
• Log P: 2.689629
• 摩尔折射率: 108.153 cm^3
• 极化性: 37.99447 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5