2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 524651
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1nc2n(c1)ccs2)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)Cc1cn2c(n1)scc2)CC
• InChI: InChI=1S/C18H23N5OS/c1-3-12(4-2)17-14-11-22(6-5-15(14)20-21-17)16(24)9-13-10-23-7-8-25-18(23)19-13/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,20,21)
• InChIKey: UBIBQBBHVKXARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 3-(1-ethylpropyl)-5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.375656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4671357
• LogD (pH = 7.4): 2.480955
• Log P: 2.4811337
• 摩尔折射率: 110.656 cm^3
• 极化性: 37.204357 Å^3
• 极化表面积: 66.29 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: 3.79
• LOG S: -5.03
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5