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

• ChemBase编号: 853109
• 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)Cc1nc[nH]c1
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]cn1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O/c22-17-8-6-15(7-9-17)16-3-1-4-18(11-16)25-21(27)20-5-2-10-26(20)13-19-12-23-14-24-19/h1,3-4,6-9,11-12,14,20H,2,5,10,13H2,(H,23,24)(H,25,27)
• InChIKey: AOWHVZWAWMDOAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0747857
• LogD (pH = 7.4): 3.1305127
• Log P: 3.1976106
• 摩尔折射率: 104.0341 cm^3
• 极化性: 40.369873 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: -4.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5