2-(4-carbamoyl-3-chlorophenyl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 840316
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: c1(c(cc(c2cc(C(=O)NC(C)C)ccn2)cc1)Cl)C(=O)N
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1ccc(c(c1)Cl)C(=O)N)C
• InChI: InChI=1S/C16H16ClN3O2/c1-9(2)20-16(22)11-5-6-19-14(8-11)10-3-4-12(15(18)21)13(17)7-10/h3-9H,1-2H3,(H2,18,21)(H,20,22)
• InChIKey: HQPBPPIDUPSZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoyl-3-chlorophenyl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(4-carbamoyl-3-chlorophenyl)-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-[4-(aminocarbonyl)-3-chlorophenyl]-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0905216
• LogD (pH = 7.4): 2.0910282
• Log P: 2.0910335
• Molar Refractivity: 85.691 cm^3
• Polarizability: 33.453995 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.33
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4