[(8-fluoroquinolin-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 712747
• 分子式: C22H21FN4
• 平均质量: 360.4273432
• 单一同位素质量: 360.17502491
• SMILES: n1(c(c(cn1)C(NCc1nc2c(F)cccc2cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H21FN4/c1-15(20-14-25-27(16(20)2)19-8-4-3-5-9-19)24-13-18-12-11-17-7-6-10-21(23)22(17)26-18/h3-12,14-15,24H,13H2,1-2H3
• InChIKey: ZORCKVVKLSPJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-fluoroquinolin-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(8-fluoroquinolin-2-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(8-fluoro-2-quinolinyl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2248623
• LogD (pH = 7.4): 3.8995097
• Log P: 4.339851
• 摩尔折射率: 105.4643 cm^3
• 极化性: 42.122856 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.5
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5