2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase ID: 637398
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H21N5O2/c1-9-14(12-3-4-17-6-11(12)7-18-9)8-19-15(22)5-13-10(2)20-21-16(13)23/h7,17H,3-6,8H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: HVCZKGFPLGLAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• Synonyms: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8745794
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.3950663
• LogD (pH = 7.4): -2.8928077
• Log P: -2.5480146
• Molar Refractivity: 98.4079 cm^3
• Polarizability: 32.92631 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.53
• LOG S: -1.06
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4