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

• ChemBase编号: 863049
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5OS/c23-16(18-10-15-12-21-7-8-24-17(21)20-15)14-4-1-3-13(9-14)11-22-6-2-5-19-22/h1-6,9,12H,7-8,10-11H2,(H,18,23)
• InChIKey: WUUJOCDCUQBVHV-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.726097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9501415
• LogD (pH = 7.4): 1.9917446
• Log P: 1.9923031
• 摩尔折射率: 105.9574 cm^3
• 极化性: 35.51726 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: 1.19
• LOG S: -2.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5