6-[(diethylamino)methyl]-N-(1H-indazol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 671339
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(C(=O)Nc3cc4[nH]ncc4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)[nH]nc2)CC
• InChI: InChI=1S/C19H21N7O/c1-3-25(4-2)11-13-8-20-18-16(10-22-26(18)12-13)19(27)23-15-6-5-14-9-21-24-17(14)7-15/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H,23,27)
• InChIKey: CYPLRZUUDNZNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(1H-indazol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(1H-indazol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-1H-indazol-6-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1435995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.101653
• LogD (pH = 7.4): 0.6587279
• Log P: 1.722932
• 摩尔折射率: 117.3621 cm^3
• 极化性: 40.046562 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -3.28
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6