7-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 718453
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c1-12-15(10-19-16-7-8-21-23(12)16)17(24)20-9-14-11-25-18(22-14)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,20,24)
• InChIKey: DKWNKNQVDQNCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.448813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6994177
• LogD (pH = 7.4): 1.6994561
• Log P: 1.6994569
• 摩尔折射率: 112.7998 cm^3
• 极化性: 34.685436 Å^3
• 极化表面积: 85.32 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: 2.23
• LOG S: -3.54
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4