{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 478510
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: n1(nc(c(c1)CNCc1oc(cc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1ccc(o1)C)c1ccccc1C
• InChI: InChI=1S/C24H24FN3O2/c1-16-6-4-5-7-22(16)28-15-19(13-26-14-20-10-8-17(2)30-20)24(27-28)18-9-11-23(29-3)21(25)12-18/h4-12,15,26H,13-14H2,1-3H3
• InChIKey: LDDDDJDGIVEPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8987863
• LogD (pH = 7.4): 4.604736
• Log P: 5.133222
• 摩尔折射率: 116.3059 cm^3
• 极化性: 45.720467 Å^3
• 极化表面积: 52.22 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: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.69
• 极化表面积: 52.22 Å^2
• 可自由旋转的化学键: 6