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

• ChemBase编号: 722928
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCNC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1n(cnc1c1ccccc1)C1CCNC1
• InChI: InChI=1S/C22H27N5/c1-3-7-16(8-4-1)20-19(14-25-26-20)22-21(17-9-5-2-6-10-17)24-15-27(22)18-11-12-23-13-18/h2,5-6,9-10,14-16,18,23H,1,3-4,7-8,11-13H2,(H,25,26)
• InChIKey: NXCYONBBHZCFHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.732669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4955707
• LogD (pH = 7.4): 0.7782665
• Log P: 3.8116088
• 摩尔折射率: 108.4595 cm^3
• 极化性: 44.271526 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.42
• LOG S: -3.75
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4