N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 479708
• 分子式: C18H17FN6OS
• 平均质量: 384.4305832
• 单一同位素质量: 384.11685841
• SMILES: n12c(C(=O)N(Cc3n(cnn3)CC)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C
• InChI: InChI=1S/C18H17FN6OS/c1-3-24-11-20-22-16(24)9-23(2)17(26)15-10-27-18-21-14(8-25(15)18)12-6-4-5-7-13(12)19/h4-8,10-11H,3,9H2,1-2H3
• InChIKey: KYFNYVLBBDAVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Log P: 1.4862238
• 摩尔折射率: 113.9982 cm^3
• 极化性: 38.288513 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4848721
• LogD (pH = 7.4): 1.4862068

Provided by Chembridge

• Log P: 2.66
• LOG S: -4.27
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0