2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole

• ChemBase编号: 454208
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nccs1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1csc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O2S/c1-2-14-15(23-10-22-14)7-11(1)17-12-8-21(5-3-13(12)19-20-17)9-16-18-4-6-24-16/h1-2,4,6-7H,3,5,8-10H2,(H,19,20)
• InChIKey: PZBAADSZMQZBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.395073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.088552
• LogD (pH = 7.4): 2.0188806
• Log P: 2.0627563
• 摩尔折射率: 91.2647 cm^3
• 极化性: 35.99588 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.86
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3