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

• ChemBase编号: 741424
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1(nc(c(c1)CNCC1OCCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCC1CCCO1)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O2/c1-16-6-3-4-8-21(16)27-15-18(13-25-14-19-7-5-11-29-19)23(26-27)17-9-10-22(28-2)20(24)12-17/h3-4,6,8-10,12,15,19,25H,5,7,11,13-14H2,1-2H3
• InChIKey: JAJDKXVQOZLUMC-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}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4741403
• LogD (pH = 7.4): 2.8418486
• Log P: 4.56753
• 摩尔折射率: 112.4074 cm^3
• 极化性: 44.828323 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.99
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6