6-(3-fluoro-4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 355785
• 分子式: C18H17FN6O2S
• 平均质量: 400.4299832
• 单一同位素质量: 400.11177303
• SMILES: n12c(C(=O)NC(Cn3ncnc3)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C18H17FN6O2S/c1-11(6-24-10-20-9-21-24)22-17(26)15-8-28-18-23-14(7-25(15)18)12-3-4-16(27-2)13(19)5-12/h3-5,7-11H,6H2,1-2H3,(H,22,26)
• InChIKey: ZDGPTBCNLBZRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7634567
• LogD (pH = 7.4): 1.7652875
• Log P: 1.7653109
• 摩尔折射率: 125.3941 cm^3
• 极化性: 39.06659 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.96
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5