6-[(diethylamino)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 399679
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c12c(C(=O)Nc3ccc(n4nccc4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(cc1)n1cccn1)CC
• InChI: InChI=1S/C21H23N7O/c1-3-26(4-2)14-16-12-22-20-19(13-24-28(20)15-16)21(29)25-17-6-8-18(9-7-17)27-11-5-10-23-27/h5-13,15H,3-4,14H2,1-2H3,(H,25,29)
• InChIKey: AGSZDAYMTCGVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[4-(pyrazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.906257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33894145
• LogD (pH = 7.4): 1.4215343
• Log P: 2.4856887
• 摩尔折射率: 125.7087 cm^3
• 极化性: 42.812386 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.61
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7