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

• ChemBase编号: 617976
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)CC
• InChI: InChI=1S/C24H30N6O2S/c1-3-29(4-2)22(31)17-28-12-10-20-19(16-28)23(24(32)26-14-21-25-11-13-33-21)27-30(20)15-18-8-6-5-7-9-18/h5-9,11,13H,3-4,10,12,14-17H2,1-2H3,(H,26,32)
• InChIKey: RHHMPDRHVMXBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(diethylcarbamoyl)methyl]-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-[(diethylcarbamoyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[2-(diethylamino)-2-oxoethyl]-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: 13.807466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8161977
• LogD (pH = 7.4): 1.5234536
• Log P: 1.5467716
• 摩尔折射率: 141.3627 cm^3
• 极化性: 49.06265 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.48
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7