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

• ChemBase编号: 532597
• 分子式: C18H18FN7
• 平均质量: 351.3808232
• 单一同位素质量: 351.16077183
• SMILES: n12c(nc(cc1NCCn1nc(nc1C)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H18FN7/c1-12-22-13(2)25(24-12)10-9-20-18-11-16(14-5-3-4-6-15(14)19)23-17-7-8-21-26(17)18/h3-8,11,20H,9-10H2,1-2H3
• InChIKey: COCURKSDSUVYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6810825
• LogD (pH = 7.4): 2.6820385
• Log P: 2.6820507
• 摩尔折射率: 119.4329 cm^3
• 极化性: 36.783794 Å^3
• 极化表面积: 72.93 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: 1
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5