3-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinolin-7-ol

• ChemBase编号: 386168
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(nc1)cc(cc2)O)C(c1cn(nc1)C)C
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)c1c(ncn1C(c1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C24H21N5O/c1-16(20-13-27-28(2)14-20)29-15-26-23(17-6-4-3-5-7-17)24(29)19-10-18-8-9-21(30)11-22(18)25-12-19/h3-16,30H,1-2H3
• InChIKey: JNTSWYRHEJWBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinolin-7-ol
• IUPAC传统名: 3-{3-[1-(1-methylpyrazol-4-yl)ethyl]-5-phenylimidazol-4-yl}quinolin-7-ol
• 别名: 3-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinolin-7-ol

理论计算性质

JChem

• Acid pKa: 8.716237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.910364
• LogD (pH = 7.4): 4.078164
• Log P: 4.1017513
• 摩尔折射率: 127.5244 cm^3
• 极化性: 48.1562 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.21
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4