{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 594363
• 分子式: C24H24FN5
• 平均质量: 401.4792632
• 单一同位素质量: 401.20157401
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1cc(ccc1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C24H24FN5/c1-16-6-4-7-20(10-16)24-27-13-19(14-28-24)12-26-17(2)23-15-29-30(18(23)3)22-9-5-8-21(25)11-22/h4-11,13-15,17,26H,12H2,1-3H3
• InChIKey: NSGZWUXKHFGDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.55
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4350867
• LogD (pH = 7.4): 4.182273
• Log P: 4.856028
• 摩尔折射率: 129.1818 cm^3
• 极化性: 45.726097 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4