N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 559200
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H23N5O2/c1-10-8-11(2)19-16(23)14(10)17(24)20-12(3)15-21-18-9-22(15)13-6-4-5-7-13/h8-9,12-13H,4-7H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: LSJRJVUUDSFDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.024669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33202595
• LogD (pH = 7.4): 0.33203986
• Log P: 0.3321325
• Molar Refractivity: 93.854 cm^3
• Polarizability: 34.309372 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.12
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4