1-(2-methylpropyl)-5-[3-(methylsulfanyl)propanoyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 341561
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCSC)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H29N5O2S/c1-15(2)13-26-18-6-9-25(19(27)7-10-29-3)14-17(18)20(24-26)21(28)23-12-16-5-4-8-22-11-16/h4-5,8,11,15H,6-7,9-10,12-14H2,1-3H3,(H,23,28)
• InChIKey: PTVVMXPNEDLKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-[3-(methylsulfanyl)propanoyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-[3-(methylsulfanyl)propanoyl]-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-[3-(methylthio)propanoyl]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4974709
• LogD (pH = 7.4): 1.5689853
• Log P: 1.569999
• 摩尔折射率: 127.957 cm^3
• 极化性: 44.237648 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6