N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 486951
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2ccccc2)CCC1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCNC(=O)c1ccc([nH]c1=O)CN1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-19-17-20(2)31(29-19)16-13-27-25(32)24-11-10-23(28-26(24)33)18-30-14-6-9-22(12-15-30)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22H,6,9,12-16,18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: GTUTVWWALWGKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenyl-1-azepanyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7749024
• LogD (pH = 7.4): 0.9638074
• Log P: 1.9891435
• Molar Refractivity: 144.0483 cm^3
• Polarizability: 49.804462 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -6.65
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 7