3-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 487281
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c12n(nc(c1Cl)C(=O)NCc1c(nccc1)OCC)cc(cn2)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C16H16ClN5O2/c1-3-24-16-11(5-4-6-18-16)8-20-15(23)13-12(17)14-19-7-10(2)9-22(14)21-13/h4-7,9H,3,8H2,1-2H3,(H,20,23)
• InChIKey: KLPHOZZKXJDEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0654545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.530388
• LogD (pH = 7.4): 2.5309095
• Log P: 2.5310004
• 摩尔折射率: 101.2037 cm^3
• 极化性: 33.894733 Å^3
• 极化表面积: 81.41 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: 0.96
• LOG S: -2.54
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5