N-(dicyclopropylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 570680
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: n12c(C(=O)NC(C3CC3)C3CC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C19H18FN3OS/c20-14-7-5-11(6-8-14)15-9-23-16(10-25-19(23)21-15)18(24)22-17(12-1-2-12)13-3-4-13/h5-10,12-13,17H,1-4H2,(H,22,24)
• InChIKey: QTYOWOXYYXTKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.12297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5826283
• LogD (pH = 7.4): 3.5842469
• Log P: 3.5842674
• 摩尔折射率: 105.8998 cm^3
• 极化性: 36.859314 Å^3
• 极化表面积: 46.4 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: 4.5
• LOG S: -6.25
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5