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

• ChemBase编号: 445585
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n12c(C(=O)N(CCc3c[nH]nc3)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C19H19N5OS/c1-13-5-3-4-6-15(13)16-11-24-17(12-26-19(24)22-16)18(25)23(2)8-7-14-9-20-21-10-14/h3-6,9-12H,7-8H2,1-2H3,(H,20,21)
• InChIKey: FFCLVIQDRYNRGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8733394
• LogD (pH = 7.4): 2.875038
• Log P: 2.8750596
• 摩尔折射率: 115.1221 cm^3
• 极化性: 39.45096 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.51
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5