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

• ChemBase编号: 685032
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n12c(=O)c(C(=O)N(Cc3cc(no3)c3ccccc3)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-8-17-20-10-15(19(26)24(17)21-12)18(25)23(2)11-14-9-16(22-27-14)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3
• InChIKey: BKKULPLHLALUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 99.8046 cm^3
• 极化性: 37.91022 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.882199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5066825
• LogD (pH = 7.4): 1.5065488
• Log P: 1.5066847

Provided by Chembridge

• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.89