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

• ChemBase编号: 493762
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCCN1CCOCC1)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCCN1CCOCC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H29FN4O/c1-19-3-9-23(10-4-19)29-18-21(24(27-29)20-5-7-22(25)8-6-20)17-26-11-2-12-28-13-15-30-16-14-28/h3-10,18,26H,2,11-17H2,1H3
• InChIKey: LFGPYMATHYHLRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32944426
• LogD (pH = 7.4): 1.9008937
• Log P: 4.166716
• 摩尔折射率: 119.6485 cm^3
• 极化性: 47.540462 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.36
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8