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

• ChemBase编号: 483030
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C22H26FN5O2/c1-29-18-2-3-19(20(23)12-18)22-17(14-26-27-22)13-25-15-21(16-4-6-24-7-5-16)28-8-10-30-11-9-28/h2-7,12,14,21,25H,8-11,13,15H2,1H3,(H,26,27)
• InChIKey: DOMBSBJSVCODSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-morpholinyl)-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.2103195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92423064
• LogD (pH = 7.4): 0.41063708
• Log P: 2.2205968
• 摩尔折射率: 113.6567 cm^3
• 极化性: 44.85029 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -0.92
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 7