N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 352606
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: n12c(nc(cc1NCc1nn(c(c1)C)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCc2nn(c(c2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H17FN6/c1-12-9-13(23-24(12)2)11-20-18-10-16(14-5-3-4-6-15(14)19)22-17-7-8-21-25(17)18/h3-10,20H,11H2,1-2H3
• InChIKey: VBBSWOXGJGAVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-(2-fluorophenyl)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): 2.8240275
• LogD (pH = 7.4): 2.8241837
• Log P: 2.8241858
• 摩尔折射率: 116.3448 cm^3
• 极化性: 35.892376 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.15
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4