N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide

• ChemBase编号: 658810
• 分子式: C14H18ClN5OS
• 平均质量: 339.84362
• 单一同位素质量: 339.0920589
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Cc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H18ClN5OS/c1-9-13(15)10(2)20(18-9)6-4-16-12(21)7-11-8-22-14-17-3-5-19(11)14/h8H,3-7H2,1-2H3,(H,16,21)
• InChIKey: DLUONQMWYDXRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.587037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10154326
• LogD (pH = 7.4): 0.51366127
• Log P: 0.53151613
• 摩尔折射率: 101.3228 cm^3
• 极化性: 33.659195 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.69
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5