N-cyclopropyl-6-(2-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 682870
• 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(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C1CC1
• InChI: InChI=1S/C20H18FN5OS/c1-24-9-13(8-22-24)10-25(14-6-7-14)19(27)18-12-28-20-23-17(11-26(18)20)15-4-2-3-5-16(15)21/h2-5,8-9,11-12,14H,6-7,10H2,1H3
• InChIKey: PZSFMVVCMSUFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(2-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(2-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-6-(2-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-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): 2.8036125
• LogD (pH = 7.4): 2.8049033
• Log P: 2.8049197
• 摩尔折射率: 127.9695 cm^3
• 极化性: 40.247482 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: 2.91
• LOG S: -4.57
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5