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

• ChemBase编号: 586045
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c(c(cn1c1ccccc1)CNCC1CCOCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCC1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-28-20-7-8-21(22(24)13-20)23-18(15-25-14-17-9-11-29-12-10-17)16-27(26-23)19-5-3-2-4-6-19/h2-8,13,16-17,25H,9-12,14-15H2,1H3
• InChIKey: YRBSYALJQDAPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 0.8422548
• LogD (pH = 7.4): 1.5988753
• Log P: 4.0573063
• 摩尔折射率: 112.405 cm^3
• 极化性: 44.91308 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: 3.85
• LOG S: -4.89
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6