1-(cyclohexylmethyl)-N5-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 788799
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1cn(nc1)c1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C27H33N5O4/c1-30(2)27(35)24-18-31(15-19-8-5-4-6-9-19)17-23(25(24)33)26(34)28-13-20-14-29-32(16-20)21-10-7-11-22(12-21)36-3/h7,10-12,14,16-19H,4-6,8-9,13,15H2,1-3H3,(H,28,34)
• InChIKey: YBLWZPSJEQNGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N5-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N5-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-(cyclohexylmethyl)-N'-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6553006
• LogD (pH = 7.4): 2.6553319
• Log P: 2.6553323
• Molar Refractivity: 138.5767 cm^3
• Polarizability: 52.91897 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -6.76
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 7