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

• ChemBase编号: 329220
• 分子式: C20H18FN5OS
• 平均质量: 395.4532232
• 单一同位素质量: 395.12160944
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1F)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H18FN5OS/c1-24-9-8-22-18(24)11-25(13-6-7-13)19(27)17-12-28-20-23-16(10-26(17)20)14-4-2-3-5-15(14)21/h2-5,8-10,12-13H,6-7,11H2,1H3
• InChIKey: DFHOFAWGBSMGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0057855
• LogD (pH = 7.4): 2.5377674
• Log P: 2.555432
• 摩尔折射率: 116.2446 cm^3
• 极化性: 40.254868 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.98
• LOG S: -4.63
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5