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

• ChemBase ID: 704032
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C16H15ClN4O2/c17-12-8-13(16(23)19-10-12)15(22)18-6-3-7-21-14-5-2-1-4-11(14)9-20-21/h1-2,4-5,8-10H,3,6-7H2,(H,18,22)(H,19,23)
• InChIKey: DWKDESSLFVMCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8377694
• LogD (pH = 7.4): 0.8323139
• Log P: 0.83785343
• Molar Refractivity: 99.7402 cm^3
• Polarizability: 34.255966 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -2.1
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5