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

• ChemBase编号: 405170
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1nc2n(c1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1cn2c(n1)scc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N6O2S/c1-2-26-16-5-8-24(17(27)11-14-12-25-9-10-29-20(25)21-14)13-15(16)18(22-26)19(28)23-6-3-4-7-23/h9-10,12H,2-8,11,13H2,1H3
• InChIKey: UJOGZGPJEODEND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77361006
• LogD (pH = 7.4): 0.78705424
• Log P: 0.7872284
• 摩尔折射率: 133.6665 cm^3
• 极化性: 41.217674 Å^3
• 极化表面积: 75.74 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.35
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 3