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

• ChemBase编号: 619656
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1n(Cc2nnc(o2)CC)ccc1c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H18N6O2/c1-3-17-21-23-19(27-17)12-25-10-9-16(24-25)14-6-4-5-13(11-14)15-7-8-18(26-2)22-20-15/h4-11H,3,12H2,1-2H3
• InChIKey: PSKAGJUJYMGLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3091788
• LogD (pH = 7.4): 2.3092797
• Log P: 2.309281
• 摩尔折射率: 112.9057 cm^3
• 极化性: 39.838932 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6