5-(4-fluorophenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 759455
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(CCc1c[nH]nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(N(CCc2c[nH]nc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H17FN6/c1-24(9-7-13-11-20-21-12-13)18-10-16(14-2-4-15(19)5-3-14)23-17-6-8-22-25(17)18/h2-6,8,10-12H,7,9H2,1H3,(H,20,21)
• InChIKey: BNFVJQVZAAPROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.512746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3431997
• LogD (pH = 7.4): 3.343401
• Log P: 3.3434033
• 摩尔折射率: 105.4911 cm^3
• 极化性: 35.967632 Å^3
• 极化表面积: 62.11 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: 2.87
• LOG S: -4.1
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5