N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 788459
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C14H16N6O2/c1-9-4-15-13-12(6-17-20(13)7-9)14(21)16-5-10-3-11(8-22-2)19-18-10/h3-4,6-7H,5,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: BMWOHYSIIMMVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14657547
• LogD (pH = 7.4): 0.14659674
• Log P: 0.14661723
• 摩尔折射率: 92.0123 cm^3
• 极化性: 29.67432 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5