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

• ChemBase编号: 543467
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCC1CCOCC1)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCC1CCOCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-2-8-22(9-3-17)27-16-20(15-25-14-18-10-12-28-13-11-18)23(26-27)19-4-6-21(24)7-5-19/h2-9,16,18,25H,10-15H2,1H3
• InChIKey: BKPINCJHILXWIY-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}(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5130944
• LogD (pH = 7.4): 2.266568
• Log P: 4.728399
• 摩尔折射率: 110.983 cm^3
• 极化性: 44.17254 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.72
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6