{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(6-methoxynaphthalen-2-yl)ethyl]amine

• ChemBase编号: 356916
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CNC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NCc1c[nH]nc1c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C24H24FN3O2/c1-15(16-4-5-18-11-21(29-2)8-6-17(18)10-16)26-13-20-14-27-28-24(20)19-7-9-23(30-3)22(25)12-19/h4-12,14-15,26H,13H2,1-3H3,(H,27,28)
• InChIKey: JVTSAUUSHBSZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(6-methoxynaphthalen-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(6-methoxynaphthalen-2-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(6-methoxy-2-naphthyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.473842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7362784
• LogD (pH = 7.4): 3.1107032
• Log P: 4.826739
• 摩尔折射率: 116.382 cm^3
• 极化性: 46.942707 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.02
• LOG S: -4.75
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5