4-phenyl-5-[3-(1H-pyrazol-1-yl)phenyl]-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 377329
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(n(cnc1c1ccccc1)C1CCNC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: C1NCC(C1)n1cnc(c1c1cccc(c1)n1cccn1)c1ccccc1
• InChI: InChI=1S/C22H21N5/c1-2-6-17(7-3-1)21-22(26(16-24-21)20-10-12-23-15-20)18-8-4-9-19(14-18)27-13-5-11-25-27/h1-9,11,13-14,16,20,23H,10,12,15H2
• InChIKey: XCGHMQRYGMZDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[3-(1H-pyrazol-1-yl)phenyl]-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 4-phenyl-5-[3-(pyrazol-1-yl)phenyl]-1-(pyrrolidin-3-yl)imidazole
• 别名: 1-[3-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)phenyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.041711748
• LogD (pH = 7.4): 0.30962244
• Log P: 3.348371
• 摩尔折射率: 107.3401 cm^3
• 极化性: 44.370735 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.57
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4