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

• ChemBase编号: 721323
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CNCC1CCOCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCC1CCOCC1
• InChI: InChI=1S/C23H25F2N3O/c1-16-4-2-3-5-20(16)23-18(14-26-13-17-8-10-29-11-9-17)15-28(27-23)22-7-6-19(24)12-21(22)25/h2-7,12,15,17,26H,8-11,13-14H2,1H3
• InChIKey: KRTGQQHCKZTFMN-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}(oxan-4-ylmethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6559176
• LogD (pH = 7.4): 2.410937
• Log P: 4.871101
• 摩尔折射率: 111.1994 cm^3
• 极化性: 43.79749 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.73
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6