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

• ChemBase编号: 694518
• 分子式: C22H20N6O2S2
• 平均质量: 464.5632
• 单一同位素质量: 464.10891591
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)c1ncsc1
• InChI: InChI=1S/C22H20N6O2S2/c29-21(24-10-19-23-7-9-32-19)20-16-12-27(22(30)17-13-31-14-25-17)8-6-18(16)28(26-20)11-15-4-2-1-3-5-15/h1-5,7,9,13-14H,6,8,10-12H2,(H,24,29)
• InChIKey: RMWBOJGYBNTFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-(1,3-thiazol-2-ylmethyl)-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-(1,3-thiazol-2-ylmethyl)-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(1,3-thiazol-4-ylcarbonyl)-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: 13.692021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8402779
• LogD (pH = 7.4): 1.8404722
• Log P: 1.8404748
• 摩尔折射率: 133.9434 cm^3
• 极化性: 45.645874 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: 1.29
• LOG S: -6.09
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6