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

• ChemBase编号: 394917
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12n(nc(c1)C(=O)N(Cc1nc(sc1)c1ccccc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5OS/c1-13-9-14(2)25-18(21-13)10-17(23-25)20(26)24(3)11-16-12-27-19(22-16)15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3
• InChIKey: JHISPIQYTAVKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.08309 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1571429
• LogD (pH = 7.4): 3.1572535
• Log P: 3.157255
• 摩尔折射率: 126.415 cm^3

Provided by Chembridge

• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.87