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

• ChemBase ID: 341561
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-[3-(methylsulfanyl)propanoyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-5-[3-(methylsulfanyl)propanoyl]-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-isobutyl-5-[3-(methylthio)propanoyl]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4974709
• LogD (pH = 7.4): 1.5689853
• Log P: 1.569999
• Molar Refractivity: 127.957 cm^3
• Polarizability: 44.237648 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -5.05
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6