2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 851883
• 分子式: C16H18N6OS2
• 平均质量: 374.48372
• 单一同位素质量: 374.09835123
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1nc(sc1)SCC)C2)c1c[nH]nc1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCc2c(C1)nc([nH]2)c1cn[nH]c1
• InChI: InChI=1S/C16H18N6OS2/c1-2-24-16-19-11(9-25-16)5-14(23)22-4-3-12-13(8-22)21-15(20-12)10-6-17-18-7-10/h6-7,9H,2-5,8H2,1H3,(H,17,18)(H,20,21)
• InChIKey: BDSGXQUBYMYOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4994484
• LogD (pH = 7.4): 1.6075042
• Log P: 1.6091613
• 摩尔折射率: 109.9793 cm^3
• 极化性: 38.0687 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5