3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 721825
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)18-16(23)5-4-13-8-14-9-21(6-7-22(14)20-13)17(24)15-10-25-12(3)19-15/h8,10-11H,4-7,9H2,1-3H3,(H,18,23)
• InChIKey: QBMGZUWXHGJSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48605394
• LogD (pH = 7.4): 0.48610413
• Log P: 0.4861048
• 摩尔折射率: 107.0025 cm^3
• 极化性: 36.235863 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5