2-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 412214
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)Nc2nccs2)C1)Cc1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)Nc1nccs1
• InChI: InChI=1S/C18H17N5O2S/c24-16(20-18-19-7-9-26-18)17(25)23-8-6-14-13(11-23)15(22-21-14)10-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,21,22)(H,19,20,24)
• InChIKey: HMGGCANFPVPUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxo-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.934955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8792467
• LogD (pH = 7.4): 1.878352
• Log P: 1.8795578
• 摩尔折射率: 99.9241 cm^3
• 极化性: 36.801838 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4