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

• ChemBase ID: 378148
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)C(CC)C)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C(CC)C
• InChI: InChI=1S/C22H31N5O2/c1-6-14(3)22(29)27-9-8-18-16(13-27)11-23-15(4)19(18)12-24-21(28)20-10-17(7-2)25-26(20)5/h10-11,14H,6-9,12-13H2,1-5H3,(H,24,28)
• InChIKey: IJYJOUZGMPCFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5908554
• LogD (pH = 7.4): 1.759096
• Log P: 1.7617706
• Molar Refractivity: 125.0055 cm^3
• Polarizability: 42.853947 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -5.32
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4