6-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide

• ChemBase ID: 463705
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)NCc1nn2c(c1)CNCC2)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-9-12-8-13-10-20-5-6-24(13)23-12)11-1-2-16-15(7-11)14-3-4-21-19(26)17(14)27-16/h1-2,7-8,20H,3-6,9-10H2,(H,21,26)(H,22,25)
• InChIKey: YFIIAQMKMGHPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
• IUPAC Traditional name: 6-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
• Synonyms: 1-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydro[1]benzothieno[2,3-c]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9859085
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3840632
• LogD (pH = 7.4): 0.28426027
• Log P: 0.7108613
• Molar Refractivity: 114.5923 cm^3
• Polarizability: 39.627106 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.58
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3