N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 327302
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c12nc(cn1CCS2)CNC(=O)c1[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C14H19N5OS/c1-9(2)5-10-6-12(18-17-10)13(20)15-7-11-8-19-3-4-21-14(19)16-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: XDRPYFQBQGZUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.776092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5854706
• LogD (pH = 7.4): 1.6253121
• Log P: 1.627649
• 摩尔折射率: 84.3743 cm^3
• 极化性: 31.478374 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5