{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 397228
• 分子式: C23H20F3N3O
• 平均质量: 411.4196096
• 单一同位素质量: 411.15584694
• SMILES: c1(c(c[nH]n1)CNCc1ccc(C(F)(F)F)cc1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O/c1-30-21-9-6-16-10-18(5-4-17(16)11-21)22-19(14-28-29-22)13-27-12-15-2-7-20(8-3-15)23(24,25)26/h2-11,14,27H,12-13H2,1H3,(H,28,29)
• InChIKey: IXTDPAYXGMNPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.462174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3084435
• LogD (pH = 7.4): 3.8389816
• Log P: 5.3029814
• 摩尔折射率: 111.2573 cm^3
• 极化性: 43.77943 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.54
• LOG S: -4.97
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5