{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine

• ChemBase编号: 725058
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCC1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCC1CCOCC1
• InChI: InChI=1S/C23H26FN3O2/c1-28-22-7-5-21(6-8-22)27-16-19(15-25-14-17-9-11-29-12-10-17)23(26-27)18-3-2-4-20(24)13-18/h2-8,13,16-17,25H,9-12,14-15H2,1H3
• InChIKey: IQWLLHGKLYRABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84203094
• LogD (pH = 7.4): 1.5958443
• Log P: 4.0573063
• 摩尔折射率: 112.405 cm^3
• 极化性: 44.906693 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: 4.01
• LOG S: -4.88
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6