N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 842354
• 分子式: C18H18FN7
• 平均质量: 351.3808232
• 单一同位素质量: 351.16077183
• SMILES: n12c(nc(cc1NCCc1n(cnn1)CC)c1ccc(cc1)F)ccn2
• Canonical SMILES: CCn1cnnc1CCNc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN7/c1-2-25-12-21-24-17(25)7-9-20-18-11-15(13-3-5-14(19)6-4-13)23-16-8-10-22-26(16)18/h3-6,8,10-12,20H,2,7,9H2,1H3
• InChIKey: NFPJHRXSQCWBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(4-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): 1.9262261
• LogD (pH = 7.4): 1.9270239
• Log P: 1.927034
• 摩尔折射率: 109.6566 cm^3
• 极化性: 36.863613 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6