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

• ChemBase编号: 429709
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)CC)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C20H21N5O2S/c1-4-24(11-14-9-21-23(2)10-14)19(26)18-13-28-20-22-17(12-25(18)20)15-6-5-7-16(8-15)27-3/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: FQYZFDQNEWOTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(3-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3941422
• LogD (pH = 7.4): 2.3957691
• Log P: 2.3957899
• 摩尔折射率: 131.7537 cm^3
• 极化性: 41.970245 Å^3
• 极化表面积: 64.66 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: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.62
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4