4-(5-fluoro-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrimidin-4-yl)morpholine

• ChemBase编号: 722616
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(c(cnc1c1cn(nc1)Cc1ccc(cc1)OC)F)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C19H20FN5O2/c1-26-16-4-2-14(3-5-16)12-25-13-15(10-22-25)18-21-11-17(20)19(23-18)24-6-8-27-9-7-24/h2-5,10-11,13H,6-9,12H2,1H3
• InChIKey: FEWDJGLEZLZINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(5-fluoro-2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyrimidin-4-yl)morpholine
• 别名: 4-{5-fluoro-2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9523113
• LogD (pH = 7.4): 2.953687
• Log P: 2.9537044
• 摩尔折射率: 122.1456 cm^3
• 极化性: 37.656986 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5