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

• ChemBase编号: 488552
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: n1(nc(c(c1)CNCCN1CCOCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCN1CCOCC1
• InChI: InChI=1S/C23H26F2N4O/c1-17-4-2-3-5-20(17)23-18(15-26-8-9-28-10-12-30-13-11-28)16-29(27-23)22-7-6-19(24)14-21(22)25/h2-7,14,16,26H,8-13,15H2,1H3
• InChIKey: OBUNXBCQMZCJTE-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}[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0937907
• LogD (pH = 7.4): 2.4646034
• Log P: 4.2494583
• 摩尔折射率: 114.9995 cm^3
• 极化性: 45.324078 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.02
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7