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

• ChemBase编号: 589793
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(c2c(ncn2CCOc2nonc2C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(CCOc2nonc2C)cnc1c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c1-12-10-15(21-20-12)17-16(14-6-4-3-5-7-14)19-11-24(17)8-9-25-18-13(2)22-26-23-18/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
• InChIKey: YMKAJUCOYRZFTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.77775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8673472
• LogD (pH = 7.4): 1.991143
• Log P: 1.9930319
• 摩尔折射率: 97.6716 cm^3
• 极化性: 38.348312 Å^3
• 极化表面积: 94.65 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.72
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6