6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 442892
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H21N5OS/c1-12-7-5-6-8-17(12)25-15(4)16(11-21-25)13(2)22-19(26)18-14(3)23-20-24(18)9-10-27-20/h5-11,13H,1-4H3,(H,22,26)
• InChIKey: LAOUDAPCNGKUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.761295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.857837
• LogD (pH = 7.4): 2.8587759
• Log P: 2.8587878
• 摩尔折射率: 119.5405 cm^3
• 极化性: 40.455692 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.06
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4