1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 593320
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1nccs1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2S/c1-15(16-5-3-2-4-6-16)23-21(28)20-17-13-25(14-19-22-8-12-29-19)9-7-18(17)26(24-20)10-11-27/h2-6,8,12,15,27H,7,9-11,13-14H2,1H3,(H,23,28)
• InChIKey: YXNSLDMOAPRMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0786316
• LogD (pH = 7.4): 1.4341576
• Log P: 1.441236
• 摩尔折射率: 124.8764 cm^3
• 极化性: 42.947918 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -4.28
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7