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

• ChemBase编号: 314934
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCNC2)c(n(nc1)c1ccccc1)C
• Canonical SMILES: Cc1n(ncc1c1n(cnc1c1ccccc1)C1CCNC1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-17-21(15-26-28(17)19-10-6-3-7-11-19)23-22(18-8-4-2-5-9-18)25-16-27(23)20-12-13-24-14-20/h2-11,15-16,20,24H,12-14H2,1H3
• InChIKey: DUQRMVUMIKBJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22665514
• LogD (pH = 7.4): 0.51399195
• Log P: 3.5479324
• 摩尔折射率: 112.4898 cm^3
• 极化性: 46.141586 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.68
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4