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

• ChemBase编号: 475308
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)CC1CCOCC1
• InChI: InChI=1S/C24H28FN3O/c1-18-3-9-23(10-4-18)28-17-21(16-27(2)15-19-11-13-29-14-12-19)24(26-28)20-5-7-22(25)8-6-20/h3-10,17,19H,11-16H2,1-2H3
• InChIKey: ZPUKUYRTVSMBMU-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}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7046847
• LogD (pH = 7.4): 2.9159434
• Log P: 5.111447
• 摩尔折射率: 116.2777 cm^3
• 极化性: 46.018284 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.04
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6