1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 451053
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n[nH]c3c2CCC3)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C22H24N6/c1-3-19-24-14(2)20(25-19)22-21(15-8-5-4-6-9-15)23-13-28(22)12-18-16-10-7-11-17(16)26-27-18/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: YNSQDQYGJOWEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• 别名: 2-ethyl-5-methyl-5'-phenyl-3'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.368409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.370852
• LogD (pH = 7.4): 3.2768438
• Log P: 3.3171642
• 摩尔折射率: 110.8693 cm^3
• 极化性: 44.065212 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5