N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 843447
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N(C(c1c([nH]nc1C)C)C)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1)C(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H21N5OS/c1-12-18(13(2)23-22-12)14(3)24(4)19(26)17-11-27-20-21-16(10-25(17)20)15-8-6-5-7-9-15/h5-11,14H,1-4H3,(H,22,23)
• InChIKey: FAPFDEHCXOPHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8161817
• LogD (pH = 7.4): 2.8204293
• Log P: 2.8204837
• 摩尔折射率: 119.4859 cm^3
• 极化性: 41.20863 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.91
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4