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

• ChemBase编号: 480683
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: n1c(noc1C)c1cc(c2cc(c3n[nH]cc3)ccc2)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C18H14N4O/c1-12-20-18(22-23-12)16-7-3-5-14(11-16)13-4-2-6-15(10-13)17-8-9-19-21-17/h2-11H,1H3,(H,19,21)
• InChIKey: UTJYVGMVKXHVJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.811865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3649707
• LogD (pH = 7.4): 4.365139
• Log P: 4.365141
• 摩尔折射率: 100.1137 cm^3
• 极化性: 36.264874 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.77
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3