5-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 359568
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS/c1-23-8-7-15-14(11-23)16(22-21-15)17(24)19-9-13-10-20-18(25-13)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: DXBRQUMKYBOOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.004513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30276293
• LogD (pH = 7.4): 1.752132
• Log P: 1.8583925
• Molar Refractivity: 109.8954 cm^3
• Polarizability: 37.548214 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.96
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4