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

• ChemBase编号: 348223
• 分子式: C26H31N7OS
• 平均质量: 489.63564
• 单一同位素质量: 489.23107965
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1C)CC)C)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C26H31N7OS/c1-4-32-19(3)21(18(2)29-32)16-31-12-10-23-22(17-31)25(26(34)28-14-24-27-11-13-35-24)30-33(23)15-20-8-6-5-7-9-20/h5-9,11,13H,4,10,12,14-17H2,1-3H3,(H,28,34)
• InChIKey: QHCDIXBTEVOYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 13.807488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1012273
• LogD (pH = 7.4): 2.425248
• Log P: 2.5548356
• 摩尔折射率: 162.1711 cm^3
• 极化性: 52.15961 Å^3
• 极化表面积: 80.87 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: 7
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.54
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7