N-methyl-5-[(5-phenylthiophen-2-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 604447
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1sc(cc1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-20-19(24)18-15-12-23(10-9-16(15)21-22-18)11-14-7-8-17(25-14)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: PHBJTIVGDDZBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(5-phenylthiophen-2-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(5-phenylthiophen-2-yl)methyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[(5-phenyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.400128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6811274
• LogD (pH = 7.4): 2.2650616
• Log P: 2.564142
• Molar Refractivity: 101.2953 cm^3
• Polarizability: 39.092865 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.87
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4