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

• ChemBase编号: 373414
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C20H16N6O2/c1-13-23-25-18(27-13)11-26-12-21-19(14-5-3-2-4-6-14)20(26)17-8-7-16(28-17)15-9-10-22-24-15/h2-10,12H,11H2,1H3,(H,22,24)
• InChIKey: NHQPFFWKKFQGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3893123
• LogD (pH = 7.4): 1.431344
• Log P: 1.4325563
• 摩尔折射率: 103.9628 cm^3
• 极化性: 41.913654 Å^3
• 极化表面积: 98.56 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 5