3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 337733
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H19N5O/c1-9-5-14(20-19-9)15(21)18-8-13-10(2)17-7-11-6-16-4-3-12(11)13/h5,7,16H,3-4,6,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RJHLXNUEAIXCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915099
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3891742
• LogD (pH = 7.4): -1.8577198
• Log P: -0.6623593
• Molar Refractivity: 81.7943 cm^3
• Polarizability: 30.284365 Å^3
• Polar Surface Area: 82.7 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: -0.87
• LOG S: -0.55
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3