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

• ChemBase编号: 674757
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H19N5O2S/c1-11-14(12(2)23-22-11)8-20-18(25)16-10-27-19-21-15(9-24(16)19)13-6-4-5-7-17(13)26-3/h4-7,9-10H,8H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: BPASYJPKTHQMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.380576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0184188
• LogD (pH = 7.4): 2.0225089
• Log P: 2.0225613
• 摩尔折射率: 116.6336 cm^3
• 极化性: 40.05762 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 3.51
• LOG S: -4.98
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5