5-[(methylsulfanyl)methyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide

• ChemBase ID: 414618
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c1-26-12-13-8-9-17(25-13)19(24)22-15-5-4-6-16-14(15)11-21-23(16)18-7-2-3-10-20-18/h2-3,7-11,15H,4-6,12H2,1H3,(H,22,24)
• InChIKey: YGLVOJXNPLBANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]furan-2-carboxamide
• Synonyms: 5-[(methylthio)methyl]-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6827784
• LogD (pH = 7.4): 2.682893
• Log P: 2.6828947
• Molar Refractivity: 103.2952 cm^3
• Polarizability: 38.449142 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -6.1
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4