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

• ChemBase编号: 759486
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1nc2n(c1)ccs2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H18N6OS/c1-12(15-10-20-24(13(15)2)16-5-3-4-6-19-16)21-17(25)9-14-11-23-7-8-26-18(23)22-14/h3-8,10-12H,9H2,1-2H3,(H,21,25)
• InChIKey: HRHKSHJTLFQAQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0230875
• LogD (pH = 7.4): 2.0366206
• Log P: 2.0367959
• 摩尔折射率: 111.8663 cm^3
• 极化性: 37.43618 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5