N-methyl-5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 586001
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O3S/c1-19-17(24)15-8-11-9-21(7-6-14(11)26-15)16(23)10-22-18(25)12-4-2-3-5-13(12)20-22/h2-5,8,20H,6-7,9-10H2,1H3,(H,19,24)
• InChIKey: QDBUBTFYTRJINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8287767
• LogD (pH = 7.4): 1.8279561
• Log P: 1.8289111
• Molar Refractivity: 100.0376 cm^3
• Polarizability: 36.278904 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 3