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

• ChemBase编号: 745939
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12n(nc(c1)C(=O)N(Cc1cc(no1)c1ccccc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5O2/c1-13-9-14(2)25-19(21-13)11-18(22-25)20(26)24(3)12-16-10-17(23-27-16)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
• InChIKey: YDWNYPFSHSYJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7098374
• LogD (pH = 7.4): 2.7098422
• Log P: 2.7098422
• 摩尔折射率: 112.7109 cm^3
• 极化性: 38.962677 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: 0.69
• LOG S: -2.42
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4