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

• ChemBase编号: 785014
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(c(cnc1c1cn(nc1)Cc1ccc(cc1)OC)F)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C19H20FN5O/c1-26-16-6-4-14(5-7-16)12-25-13-15(10-22-25)18-21-11-17(20)19(23-18)24-8-2-3-9-24/h4-7,10-11,13H,2-3,8-9,12H2,1H3
• InChIKey: JHZGKAMDOVTSPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6198442
• LogD (pH = 7.4): 3.6213503
• Log P: 3.6213694
• 摩尔折射率: 120.6121 cm^3
• 极化性: 36.941372 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5