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

• ChemBase编号: 667583
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17N5O2/c1-13-9-20-18-16(10-21-24(18)11-13)19(25)23(2)12-15-8-17(22-26-15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: IBYOPFAPSYTVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.506478
• LogD (pH = 7.4): 2.5064816
• Log P: 2.5064816
• 摩尔折射率: 108.3829 cm^3
• 极化性: 37.199924 Å^3
• 极化表面积: 76.53 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: 0
• Log P: -0.53
• LOG S: -2.59
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4