1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 852185
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c12c(nc(s1)N)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(n2)N)n1cccn1
• InChI: InChI=1S/C13H17N5OS/c1-2-10(18-6-3-5-15-18)12(19)17-7-4-9-11(8-17)20-13(14)16-9/h3,5-6,10H,2,4,7-8H2,1H3,(H2,14,16)
• InChIKey: DIKXNDGQSPTVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0257473
• LogD (pH = 7.4): 1.0511919
• Log P: 1.0515267
• 摩尔折射率: 88.1901 cm^3
• 极化性: 29.064386 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.01
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3