N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 583870
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H19N5OS/c1-15(2,3)12-7-10(17-18-12)8-19(4)13(21)11-9-20-5-6-22-14(20)16-11/h5-7,9H,8H2,1-4H3,(H,17,18)
• InChIKey: DIMCDAFYXVNETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3560646
• LogD (pH = 7.4): 2.3566508
• Log P: 2.3566582
• 摩尔折射率: 98.4836 cm^3
• 极化性: 32.223705 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: 2.47
• LOG S: -3.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4