2-{1-[(4-fluorophenyl)methyl]-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 488078
• 分子式: C18H16FN7O
• 平均质量: 365.3643432
• 单一同位素质量: 365.14003639
• SMILES: c1(c2n(nc(n2)CC(=O)N)Cc2ccc(F)cc2)c2n(nc1)cc(cn2)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnn2c1ncc(c2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H16FN7O/c1-11-7-21-17-14(8-22-25(17)9-11)18-23-16(6-15(20)27)24-26(18)10-12-2-4-13(19)5-3-12/h2-5,7-9H,6,10H2,1H3,(H2,20,27)
• InChIKey: GLAQPPCGDLKQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-5-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.135216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4211905
• LogD (pH = 7.4): 2.4211998
• Log P: 2.4212
• 摩尔折射率: 129.6136 cm^3
• 极化性: 36.311504 Å^3
• 极化表面积: 103.99 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 5