2-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1,8-naphthyridine-3-carboxamide

• ChemBase ID: 790489
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1c(nc2c(c1)cccn2)C
• Canonical SMILES: CC(C(n1nccc1NC(=O)c1cc2cccnc2nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-11(2)13(4)23-16(7-9-20-23)22-18(24)15-10-14-6-5-8-19-17(14)21-12(15)3/h5-11,13H,1-4H3,(H,22,24)
• InChIKey: NEUCPFXYVGPTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1,8-naphthyridine-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1,8-naphthyridine-3-carboxamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-methyl-1,8-naphthyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.6

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.630683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6394439
• LogD (pH = 7.4): 2.6395135
• Log P: 2.6395168
• Molar Refractivity: 105.8399 cm^3
• Polarizability: 35.687584 Å^3
• Polar Surface Area: 72.7 Å^2