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

• ChemBase编号: 428576
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)NC(c3c(nn(c3)C)C)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: Cn1cc(c(n1)C)C(NC(=O)c1csc2n1cc(n2)c1ccccc1C)C
• InChI: InChI=1S/C20H21N5OS/c1-12-7-5-6-8-15(12)17-10-25-18(11-27-20(25)22-17)19(26)21-13(2)16-9-24(4)23-14(16)3/h5-11,13H,1-4H3,(H,21,26)
• InChIKey: UUPPCZGAJZSKKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0320656
• LogD (pH = 7.4): 3.0343149
• Log P: 3.0343437
• 摩尔折射率: 129.6967 cm^3
• 极化性: 41.12926 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: 3.67
• LOG S: -6.88
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4