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

• ChemBase编号: 533406
• 分子式: C24H22N6O2S
• 平均质量: 458.53548
• 单一同位素质量: 458.15249497
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)c1cccnc1
• InChI: InChI=1S/C24H22N6O2S/c31-23(27-14-21-26-10-12-33-21)22-19-16-29(24(32)18-7-4-9-25-13-18)11-8-20(19)30(28-22)15-17-5-2-1-3-6-17/h1-7,9-10,12-13H,8,11,14-16H2,(H,27,31)
• InChIKey: XJXVROSSSNHGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(pyridine-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(pyridine-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3-pyridinylcarbonyl)-N-(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: 13.692028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5730437
• LogD (pH = 7.4): 1.5780942
• Log P: 1.5781593
• 摩尔折射率: 136.9501 cm^3
• 极化性: 46.898884 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.87
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6