[(2,3-difluorophenyl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 595223
• 分子式: C24H21F2N3O
• 平均质量: 405.4398464
• 单一同位素质量: 405.16526875
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1c(c(F)ccc1)F)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1cccc(c1F)F)c1ccccc1
• InChI: InChI=1S/C24H21F2N3O/c1-30-21-11-5-7-17(13-21)24-19(16-29(28-24)20-9-3-2-4-10-20)15-27-14-18-8-6-12-22(25)23(18)26/h2-13,16,27H,14-15H2,1H3
• InChIKey: PDVYZTNPGVDOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluorophenyl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(2,3-difluorophenyl)methyl]({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amine
• 别名: (2,3-difluorobenzyl){[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0471382
• LogD (pH = 7.4): 4.7810335
• Log P: 5.5026946
• 摩尔折射率: 113.9405 cm^3
• 极化性: 44.969448 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.74
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6