{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 762517
• 分子式: C24H28F2N4O
• 平均质量: 426.5021264
• 单一同位素质量: 426.22311798
• SMILES: n1(nc(c(c1)CNCCCN1CCOCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCCN1CCOCC1
• InChI: InChI=1S/C24H28F2N4O/c1-18-5-2-3-6-21(18)24-19(16-27-9-4-10-29-11-13-31-14-12-29)17-30(28-24)23-8-7-20(25)15-22(23)26/h2-3,5-8,15,17,27H,4,9-14,16H2,1H3
• InChIKey: NNANYGYJVDZTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-morpholinyl)-1-propanamine

理论计算性质

Provided by Chembridge

• LOG S: -4.43
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 4.7

JChem

• 摩尔折射率: 119.8649 cm^3
• 极化性: 47.166477 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4725144
• LogD (pH = 7.4): 2.0454419
• Log P: 4.3094177