N-[1-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase ID: 384286
• Molecular Formular: C24H25N7O
• Molecular Mass: 427.5016
• Monoisotopic Mass: 427.21205846
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(n3nccc3)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H25N7O/c32-24(20-5-2-10-25-17-20)28-23-7-12-27-31(23)21-8-14-29(15-9-21)18-19-4-1-6-22(16-19)30-13-3-11-26-30/h1-7,10-13,16-17,21H,8-9,14-15,18H2,(H,28,32)
• InChIKey: GIRLHKCJTXRGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• Synonyms: N-(1-{1-[3-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7951268
• LogD (pH = 7.4): 0.92689866
• Log P: 2.2017071
• Molar Refractivity: 136.0167 cm^3
• Polarizability: 47.285107 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.05
• LOG S: -5.44
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6