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

• ChemBase编号: 728676
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]cn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O/c22-17-4-1-3-16(11-17)15-6-8-18(9-7-15)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: YFXFRPFKOMLFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.762173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1464212
• LogD (pH = 7.4): 3.139295
• Log P: 3.1976106
• 摩尔折射率: 104.0341 cm^3
• 极化性: 40.371265 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: -3.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5