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

• ChemBase编号: 829297
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCN1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CCN1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C24H29FN4O2/c1-27(10-11-28-12-14-31-15-13-28)17-19-18-29(20-6-4-3-5-7-20)26-24(19)22-9-8-21(30-2)16-23(22)25/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: LJLSPMVRERTAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 0.7777383
• LogD (pH = 7.4): 2.4899457
• Log P: 3.8187115
• 摩尔折射率: 121.4998 cm^3
• 极化性: 48.281925 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: 4.5
• LOG S: -2.5
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7