N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 767126
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C17H15FN6O/c1-10-6-19-16-12(7-20-24(16)8-10)17(25)23(2)9-15-21-13-4-3-11(18)5-14(13)22-15/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: UZRVKDVGTLAYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5412666
• LogD (pH = 7.4): 1.6886241
• Log P: 1.6909862
• 摩尔折射率: 100.7531 cm^3
• 极化性: 34.263023 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.46
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3