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

• ChemBase编号: 436004
• 分子式: C22H21ClN4
• 平均质量: 376.88194
• 单一同位素质量: 376.14547437
• SMILES: n1(c(c(cn1)C(NCc1nc2c(cc(cc2)Cl)cc1)C)C)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H21ClN4/c1-15(21-14-25-27(16(21)2)20-6-4-3-5-7-20)24-13-19-10-8-17-12-18(23)9-11-22(17)26-19/h3-12,14-15,24H,13H2,1-2H3
• InChIKey: JNKIMOVEMWHQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloroquinolin-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(6-chloroquinolin-2-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(6-chloro-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): 2.684439
• LogD (pH = 7.4): 4.359629
• Log P: 4.8011937
• 摩尔折射率: 110.0527 cm^3
• 极化性: 44.34751 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: 3.91
• LOG S: -6.02
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5