3-{4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}propanamide

• ChemBase编号: 547668
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: n1c(c(n(c1)CCC(=O)N)c1ccc(C(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: NC(=O)CCn1cnc(c1c1ccc(cc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H16F3N3O/c20-19(21,22)15-8-6-14(7-9-15)18-17(13-4-2-1-3-5-13)24-12-25(18)11-10-16(23)26/h1-9,12H,10-11H2,(H2,23,26)
• InChIKey: UVFSFWAACXRNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}propanamide
• IUPAC传统名: 3-{4-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-1-yl}propanamide
• 别名: 3-{4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.547433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.218677
• LogD (pH = 7.4): 3.460188
• Log P: 3.4646559
• 摩尔折射率: 92.2673 cm^3
• 极化性: 36.66254 Å^3
• 极化表面积: 60.91 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 5