{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(quinolin-4-ylmethyl)amine

• ChemBase编号: 459215
• 分子式: C22H20F2N4
• 平均质量: 378.4178064
• 单一同位素质量: 378.1656031
• SMILES: n1(c(c(cn1)C(NCc1c2c(ncc1)cccc2)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H20F2N4/c1-14(26-12-16-9-10-25-21-6-4-3-5-18(16)21)19-13-27-28(15(19)2)22-8-7-17(23)11-20(22)24/h3-11,13-14,26H,12H2,1-2H3
• InChIKey: XNPQFJVDJBVSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(quinolin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(quinolin-4-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(4-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4442238
• LogD (pH = 7.4): 3.0158525
• Log P: 4.401081
• 摩尔折射率: 106.2029 cm^3
• 极化性: 41.72578 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: 3.69
• LOG S: -5.71
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5