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

• ChemBase编号: 852716
• 分子式: C24H23FN4
• 平均质量: 386.4646232
• 单一同位素质量: 386.19067498
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C24H23FN4/c1-18-5-11-23(12-6-18)29-17-21(16-28(2)15-19-4-3-13-26-14-19)24(27-29)20-7-9-22(25)10-8-20/h3-14,17H,15-16H2,1-2H3
• InChIKey: QELQKKVCFRNZFP-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7793026
• LogD (pH = 7.4): 4.537194
• Log P: 5.1964607
• 摩尔折射率: 115.4399 cm^3
• 极化性: 45.567062 Å^3
• 极化表面积: 33.95 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: 4.78
• LOG S: -5.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6