1-(cyclohexylmethyl)-N3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 693020
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C23H31N5O3/c1-2-24-22(30)18-13-28(12-15-6-4-3-5-7-15)14-19(21(18)29)23(31)25-11-17-10-20(27-26-17)16-8-9-16/h10,13-16H,2-9,11-12H2,1H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: UWYARVROXCMPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.869181
• LogD (pH = 7.4): 1.8693017
• Log P: 1.8693036
• Molar Refractivity: 119.112 cm^3
• Polarizability: 44.869038 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -7.23
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 7