5-(azepane-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 840906
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1n[nH]c(c1)C1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2n[nH]c(c2)C2CC2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H33N5O3/c1-16(2)13-28-14-19(23(31)25-12-18-11-21(27-26-18)17-7-8-17)22(30)20(15-28)24(32)29-9-5-3-4-6-10-29/h11,14-17H,3-10,12-13H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: ZWSFQRQJFHGNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.161003
• LogD (pH = 7.4): 2.1611245
• Log P: 2.1611264
• Molar Refractivity: 124.0023 cm^3
• Polarizability: 46.705566 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -6.38
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 6