2-(2-{3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl}phenyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 660746
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nnc(o1)C)c1c(c2cc(c3nn(cc3)CCOC)ccc2)cccc1
• Canonical SMILES: COCCn1ccc(n1)c1cccc(c1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C21H20N4O2/c1-15-22-23-21(27-15)19-9-4-3-8-18(19)16-6-5-7-17(14-16)20-10-11-25(24-20)12-13-26-2/h3-11,14H,12-13H2,1-2H3
• InChIKey: NWYSPVPMTMHXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl}phenyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-(2-{3-[1-(2-methoxyethyl)pyrazol-3-yl]phenyl}phenyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-{3'-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-2-biphenylyl}-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.163597
• LogD (pH = 7.4): 3.1637046
• Log P: 3.163706
• 摩尔折射率: 126.3732 cm^3
• 极化性: 42.373413 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6