2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 765973
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H22N4OS2/c1-2-22-16-18-11(10-23-16)9-15(21)17-8-7-14-12-5-3-4-6-13(12)19-20-14/h10H,2-9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: QSULNFYVRXBEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.929745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9717581
• LogD (pH = 7.4): 2.9726446
• Log P: 2.972656
• 摩尔折射率: 96.0522 cm^3
• 极化性: 36.341255 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7