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

• ChemBase编号: 821292
• 分子式: C27H24FN5
• 平均质量: 437.5113632
• 单一同位素质量: 437.20157401
• SMILES: n1(c(c(cn1)C(NCc1cnc(c2c3c(ccc2)cccc3)nc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cnc(nc1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H24FN5/c1-18(26-17-32-33(19(26)2)23-10-6-9-22(28)13-23)29-14-20-15-30-27(31-16-20)25-12-5-8-21-7-3-4-11-24(21)25/h3-13,15-18,29H,14H2,1-2H3
• InChIKey: DYHYDSVHMFKHLM-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-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9398127
• LogD (pH = 7.4): 4.6865892
• Log P: 5.3570914
• 摩尔折射率: 140.5908 cm^3
• 极化性: 51.527657 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.0
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6