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

• ChemBase编号: 569672
• 分子式: C23H20N6O
• 平均质量: 396.4445
• 单一同位素质量: 396.16985929
• SMILES: c1(nnc(o1)C)c1c(c2cc(c3nn(Cc4n(cnc4)C)cc3)ccc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C23H20N6O/c1-16-25-26-23(30-16)21-9-4-3-8-20(21)17-6-5-7-18(12-17)22-10-11-29(27-22)14-19-13-24-15-28(19)2/h3-13,15H,14H2,1-2H3
• InChIKey: OZQORYRXUNZQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)phenyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-[2-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)phenyl]-1,3,4-oxadiazole
• 别名: 2-methyl-5-(3'-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}-2-biphenylyl)-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): 2.4305012
• LogD (pH = 7.4): 2.8950946
• Log P: 2.960362
• 摩尔折射率: 137.6713 cm^3
• 极化性: 46.16402 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.73
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5