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

• ChemBase编号: 566638
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)N(Cc3c([nH]nc3C)C)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H21N5OS/c1-12-7-5-6-8-15(12)17-10-25-18(11-27-20(25)21-17)19(26)24(4)9-16-13(2)22-23-14(16)3/h5-8,10-11H,9H2,1-4H3,(H,22,23)
• InChIKey: OBJVRCFJCCZJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.912937
• LogD (pH = 7.4): 2.9172745
• Log P: 2.91733
• 摩尔折射率: 120.1083 cm^3
• 极化性: 41.131508 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.82
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4