3-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 721547
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c2c(ncn2CCC(=O)Nc2cc(ccc2)C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-16-7-6-10-19(13-16)27-21(29)11-12-28-15-25-22(18-8-4-3-5-9-18)23(28)20-14-24-17(2)26-20/h3-10,13-15H,11-12H2,1-2H3,(H,24,26)(H,27,29)
• InChIKey: OKBMIOZQYQFPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]-N-(3-methylphenyl)propanamide
• 别名: N-(3-methylphenyl)-3-(2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.534176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0574837
• LogD (pH = 7.4): 3.7119548
• Log P: 3.7319183
• 摩尔折射率: 114.8134 cm^3
• 极化性: 45.771595 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 4.71
• LOG S: -6.03
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6