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

• ChemBase编号: 606187
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)Cc1ccccc1)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O3S/c1-27-19-9-11-28(14-17(19)21(26-27)22(29)24-10-6-12-31-2)23(30)18-15-32-20(25-18)13-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,24,29)
• InChIKey: NAAULMMJVDYBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6299562
• LogD (pH = 7.4): 1.629958
• Log P: 1.6299582
• 摩尔折射率: 135.2543 cm^3
• 极化性: 46.215626 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.7
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7