2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 366514
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)Cc1n2c(=NCC2)sc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)Cc1csc2=NCCn12)C)CC
• InChI: InChI=1S/C16H23N5OS/c1-4-12(5-2)21-15(11(3)9-18-21)19-14(22)8-13-10-23-16-17-6-7-20(13)16/h9-10,12H,4-8H2,1-3H3,(H,19,22)
• InChIKey: ZIFUNESWKXEWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9642935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6011021
• LogD (pH = 7.4): 2.2156873
• Log P: 2.2335277
• 摩尔折射率: 106.7561 cm^3
• 极化性: 35.383026 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.04
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6