N-[1-(4-methanesulfonylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 477036
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-9-17-20-16(10-12(2)22(17)21-11)18(23)19-13(3)14-5-7-15(8-6-14)26(4,24)25/h5-10,13H,1-4H3,(H,19,23)
• InChIKey: VIJRORTYRFCCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4252375
• LogD (pH = 7.4): 1.425425
• Log P: 1.4254274
• 摩尔折射率: 110.1529 cm^3
• 极化性: 38.039185 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.77
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4