N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 336799
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c12nc(cn1CCS2)CNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H17N5OS/c1-2-11(18-5-3-4-15-18)12(19)14-8-10-9-17-6-7-20-13(17)16-10/h3-5,9,11H,2,6-8H2,1H3,(H,14,19)
• InChIKey: NLKRGDHFRHTSBK-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}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.007717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1373546
• LogD (pH = 7.4): 1.1789576
• Log P: 1.1795171
• 摩尔折射率: 89.1911 cm^3
• 极化性: 29.924788 Å^3
• 极化表面积: 64.74 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: 1
• Log P: -0.12
• LOG S: -2.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5