5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline

• ChemBase编号: 400255
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)c1c2c(cncc2)ccc1)Cc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cn1cnc(c1c1cccc2c1ccnc2)c1ccccc1)C
• InChI: InChI=1S/C24H21N5/c1-16-22(17(2)28-27-16)14-29-15-26-23(18-7-4-3-5-8-18)24(29)21-10-6-9-19-13-25-12-11-20(19)21/h3-13,15H,14H2,1-2H3,(H,27,28)
• InChIKey: OSYMBAGANZSPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline
• IUPAC传统名: 5-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-phenylimidazol-4-yl}isoquinoline
• 别名: 5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline

理论计算性质

JChem

• Acid pKa: 16.067303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5358777
• LogD (pH = 7.4): 3.805684
• Log P: 3.810147
• 摩尔折射率: 116.0219 cm^3
• 极化性: 47.541107 Å^3
• 极化表面积: 59.39 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: 3.56
• LOG S: -5.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4