2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 456722
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(c2cc(C(=O)NC(C)C)ccn2)CCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-16(2)26-23(29)18-10-11-24-21(13-18)28-12-6-9-19(15-28)22-20(14-25-27-22)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,16,19H,6,9,12,15H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: MWPRROZZUPJSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-isopropyl-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: N-isopropyl-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3518343
• LogD (pH = 7.4): 3.4111617
• Log P: 3.4119768
• Molar Refractivity: 117.2506 cm^3
• Polarizability: 44.69027 Å^3
• Polar Surface Area: 73.91 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: 1.53
• LOG S: -3.35
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5