N-[3-(4-fluorophenyl)phenyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 588694
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCCN1Cc1ncc[nH]1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O/c22-17-8-6-15(7-9-17)16-3-1-4-18(13-16)25-21(27)19-5-2-12-26(19)14-20-23-10-11-24-20/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,23,24)(H,25,27)
• InChIKey: QKUCTHIFVJJIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(1H-imidazol-2-ylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.523945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3463688
• LogD (pH = 7.4): 3.1510444
• Log P: 3.1893053
• 摩尔折射率: 103.8833 cm^3
• 极化性: 40.370674 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.28
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5