5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 775927
• Molecular Formular: C14H17ClN4O2
• Molecular Mass: 308.76338
• Monoisotopic Mass: 308.10400348
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17ClN4O2/c1-8-11(9(2)19-18-8)4-3-5-16-13(20)12-6-10(15)7-17-14(12)21/h6-7H,3-5H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: SYXFZPDWOGPFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238246
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.618738
• LogD (pH = 7.4): 0.6166704
• Log P: 0.62225336
• Molar Refractivity: 82.9519 cm^3
• Polarizability: 30.342524 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.07
• LOG S: -2.82
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5