6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 539674
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: n12c(C(=O)N(Cc3n[nH]c(c3)COC)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)C
• InChI: InChI=1S/C21H23N5O2S/c1-13-5-6-14(2)17(7-13)18-10-26-19(12-29-21(26)22-18)20(27)25(3)9-15-8-16(11-28-4)24-23-15/h5-8,10,12H,9,11H2,1-4H3,(H,23,24)
• InChIKey: JEFYFFYGTUYKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9754586
• LogD (pH = 7.4): 2.9770315
• Log P: 2.9770696
• 摩尔折射率: 126.3307 cm^3
• 极化性: 43.747334 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.38
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5