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

• ChemBase编号: 702997
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C24H29FN4O2/c1-27(10-11-28-12-14-31-15-13-28)17-20-18-29(22-6-8-23(30-2)9-7-22)26-24(20)19-4-3-5-21(25)16-19/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: NIYRCYDBIPCLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77399564
• LogD (pH = 7.4): 2.4846385
• Log P: 3.8187115
• 摩尔折射率: 121.4998 cm^3
• 极化性: 48.275543 Å^3
• 极化表面积: 42.76 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: 0
• Log P: 4.66
• LOG S: -2.61
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7