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

• ChemBase编号: 833409
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1nc2n(c1)ccs2)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5OS/c1-10(2)15-12-9-20(4-3-13(12)18-19-15)14(22)7-11-8-21-5-6-23-16(21)17-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,19)
• InChIKey: HVMMMHZWILMZKO-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-(propan-2-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-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.407062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5779754
• LogD (pH = 7.4): 1.5918171
• Log P: 1.5919964
• 摩尔折射率: 101.454 cm^3
• 极化性: 33.53558 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3