3-cyclopentyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 835053
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(n[nH]c2CC1)C1CCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C17H19N5OS/c23-16(14-10-22-7-8-24-17(22)18-14)21-6-5-13-12(9-21)15(20-19-13)11-3-1-2-4-11/h7-8,10-11H,1-6,9H2,(H,19,20)
• InChIKey: QXGRUOMAQQFTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopentyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopentyl-5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0367794
• LogD (pH = 7.4): 2.0372367
• Log P: 2.0372424
• 摩尔折射率: 104.8024 cm^3
• 极化性: 34.453438 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2