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

• ChemBase ID: 563508
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N5O2/c1-9-13(12-3-4-17-6-11(12)7-18-9)8-19-16(23)15-5-14(10(2)22)20-21-15/h5,7,17H,3-4,6,8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VSRDJLBAKTWQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.823407
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5464716
• LogD (pH = 7.4): -2.0970187
• Log P: -1.7780331
• Molar Refractivity: 87.2336 cm^3
• Polarizability: 32.28983 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.81
• LOG S: 0.05
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4