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

• ChemBase编号: 827686
• 分子式: C24H23N5O2S2
• 平均质量: 477.60172
• 单一同位素质量: 477.129317
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1nc(sc1)c1sccc1)C2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)c1cccs1)Cc1ccccc1)C
• InChI: InChI=1S/C24H23N5O2S2/c1-27(2)24(31)21-17-14-28(23(30)18-15-33-22(25-18)20-9-6-12-32-20)11-10-19(17)29(26-21)13-16-7-4-3-5-8-16/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: IPLBDISLHZHSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4096363
• LogD (pH = 7.4): 3.4096367
• Log P: 3.4096367
• 摩尔折射率: 151.6836 cm^3
• 极化性: 49.006927 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.36
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5