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

• ChemBase编号: 626378
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: n1(nc(c(c1)CNCCN1CCOCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCN1CCOCC1)c1ccccc1F
• InChI: InChI=1S/C23H27FN4O2/c1-29-20-8-6-18(7-9-20)23-19(16-25-10-11-27-12-14-30-15-13-27)17-28(26-23)22-5-3-2-4-21(22)24/h2-9,17,25H,10-16H2,1H3
• InChIKey: MOPXEJUOYBUKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.279859
• LogD (pH = 7.4): 1.6504036
• Log P: 3.4356637
• 摩尔折射率: 116.2051 cm^3
• 极化性: 46.436935 Å^3
• 极化表面积: 51.55 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: 1
• Log P: 4.04
• LOG S: -3.22
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 7