N-methyl-5-(3-phenyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 680590
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c1-20-18(24)16-9-13-11-23(8-7-15(13)26-16)19(25)14-10-21-22-17(14)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QRWZDNLOXPNNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(3-phenyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(3-phenyl-1H-pyrazole-4-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4924676
• LogD (pH = 7.4): 2.4923174
• Log P: 2.4924967
• Molar Refractivity: 102.0631 cm^3
• Polarizability: 38.655743 Å^3
• Polar Surface Area: 78.09 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: -2.67
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3