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

• ChemBase编号: 512186
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CCCN1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C25H31FN4O2/c1-28(11-6-12-29-13-15-32-16-14-29)18-20-19-30(21-7-4-3-5-8-21)27-25(20)23-10-9-22(31-2)17-24(23)26/h3-5,7-10,17,19H,6,11-16,18H2,1-2H3
• InChIKey: SEBPBDBDYDHAEA-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)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.124373786
• LogD (pH = 7.4): 2.0466073
• Log P: 3.8786712
• 摩尔折射率: 126.3652 cm^3
• 极化性: 50.12638 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.92
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8