{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)amine

• ChemBase编号: 487393
• 分子式: C22H19F2N3O
• 平均质量: 379.4025664
• 单一同位素质量: 379.14961868
• SMILES: n1(nc(c(c1)CNCc1occc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1ccco1
• InChI: InChI=1S/C22H19F2N3O/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3
• InChIKey: VNSSZPJKXKBICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(furan-2-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(2-furylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0471985
• LogD (pH = 7.4): 4.741972
• Log P: 5.234034
• 摩尔折射率: 104.9094 cm^3
• 极化性: 41.080814 Å^3
• 极化表面积: 42.99 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: 1
• Log P: 4.45
• LOG S: -5.56
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6