4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide

• ChemBase编号: 560851
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc3n(c2)CCS3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H19N5OS/c1-12-9-13(2)23(21-12)16-5-3-14(4-6-16)17(24)19-10-15-11-22-7-8-25-18(22)20-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,24)
• InChIKey: DLHASOIFDOJECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.212107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.213367
• LogD (pH = 7.4): 2.2561464
• Log P: 2.25672
• 摩尔折射率: 100.5443 cm^3
• 极化性: 37.94832 Å^3
• 极化表面积: 64.74 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: 1.84
• LOG S: -3.35
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4