5-acetyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 690960
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)16-18-13(10-25-16)8-20(4)17(24)15-7-14-9-21(12(3)23)5-6-22(14)19-15/h7,10-11H,5-6,8-9H2,1-4H3
• InChIKey: QNLMSTQXMLPTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8324455
• LogD (pH = 7.4): 0.8330331
• Log P: 0.83304054
• 摩尔折射率: 107.1245 cm^3
• 极化性: 36.230774 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4