5-(4-fluorophenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 859458
• 分子式: C19H19FN6
• 平均质量: 350.3927632
• 单一同位素质量: 350.16552286
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN6/c1-3-16(14-11-22-25(2)12-14)23-19-10-17(13-4-6-15(20)7-5-13)24-18-8-9-21-26(18)19/h4-12,16,23H,3H2,1-2H3
• InChIKey: OAIURDBBUJHCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[1-(1-methylpyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4821348
• LogD (pH = 7.4): 3.4822485
• Log P: 3.48225
• 摩尔折射率: 120.6601 cm^3
• 极化性: 37.802258 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.13
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5