N-cyclopropyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 501813
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2cc(C(=O)NC3CC3)ccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H24FN5O/c24-18-5-3-15(4-6-18)20-13-26-28-22(20)17-2-1-11-29(14-17)21-12-16(9-10-25-21)23(30)27-19-7-8-19/h3-6,9-10,12-13,17,19H,1-2,7-8,11,14H2,(H,26,28)(H,27,30)
• InChIKey: IQKUIUDKYLWYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1868443
• LogD (pH = 7.4): 3.246047
• Log P: 3.2468603
• Molar Refractivity: 115.5108 cm^3
• Polarizability: 43.59587 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: 0.95
• LOG S: -2.97
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5