N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 697086
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C14H16N6O/c1-9(6-11-7-10(2)17-18-11)16-14(21)12-8-13-15-4-3-5-20(13)19-12/h3-5,7-9H,6H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: JUQRQEOQVZGMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6683769
• LogD (pH = 7.4): 0.66968566
• Log P: 0.6697025
• 摩尔折射率: 89.4299 cm^3
• 极化性: 28.94948 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.47
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4