N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 671779
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1F)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H16FN5OS/c20-15-4-2-1-3-14(15)16-9-24-17(10-27-19(24)23-16)18(26)22-8-13-7-21-11-25(13)12-5-6-12/h1-4,7,9-12H,5-6,8H2,(H,22,26)
• InChIKey: CHFJSPLXUSGVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.940093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7076656
• LogD (pH = 7.4): 2.147857
• Log P: 2.1785908
• 摩尔折射率: 111.8984 cm^3
• 极化性: 38.41893 Å^3
• 极化表面积: 64.22 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: 3.27
• LOG S: -4.77
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5