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

• ChemBase编号: 338576
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(ncn1CCC(=O)Nc1c(cc(cc1)C)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-16-8-9-19(17(2)14-16)27-20(29)10-13-28-15-26-21(18-6-4-3-5-7-18)22(28)23-24-11-12-25-23/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,24,25)(H,27,29)
• InChIKey: QJFIDKQNZTXGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.024562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7391567
• LogD (pH = 7.4): 4.1060023
• Log P: 4.11397
• 摩尔折射率: 125.7513 cm^3
• 极化性: 45.063915 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: 4.88
• LOG S: -6.18
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6