N,5,7-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 642951
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(C(=O)N(C(c3n[nH]c(c3)c3ccccc3)C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C21H22N6O/c1-13-10-14(2)27-20(23-13)17(12-22-27)21(28)26(4)15(3)18-11-19(25-24-18)16-8-6-5-7-9-16/h5-12,15H,1-4H3,(H,24,25)
• InChIKey: WMXMXJIVAUUHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5279682
• LogD (pH = 7.4): 2.5279799
• Log P: 2.5280163
• 摩尔折射率: 119.672 cm^3
• 极化性: 41.620373 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.82
• LOG S: -2.63
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4