4-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 326976
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(n(ccn1)CCc1c([nH]nc1C)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CCn1ccnc1c1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H19N5/c1-13-15(14(2)23-22-13)8-11-24-12-10-21-19(24)17-7-9-20-18-6-4-3-5-16(17)18/h3-7,9-10,12H,8,11H2,1-2H3,(H,22,23)
• InChIKey: KMAXFJOGTBKCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazol-2-yl}quinoline
• 别名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• Acid pKa: 16.232975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3812404
• LogD (pH = 7.4): 2.8933625
• Log P: 2.9091265
• 摩尔折射率: 105.7286 cm^3
• 极化性: 37.527695 Å^3
• 极化表面积: 59.39 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: 2.81
• LOG S: -3.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4