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

• ChemBase编号: 345661
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2[nH]nc(c2)C)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1c1n(cnc1c1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C23H22N6/c1-3-29-20-12-8-7-11-19(20)25-23(29)22-21(17-9-5-4-6-10-17)24-15-28(22)14-18-13-16(2)26-27-18/h4-13,15H,3,14H2,1-2H3,(H,26,27)
• InChIKey: DUHOAVMKSRZIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.805873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.92665
• LogD (pH = 7.4): 4.00202
• Log P: 4.0030694
• 摩尔折射率: 124.9776 cm^3
• 极化性: 46.316704 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.37
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5