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

• ChemBase ID: 482168
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H29N5O/c1-18(2)20-7-5-19(6-8-20)17-28-14-10-22(11-15-28)29-23(9-13-26-29)27-24(30)21-4-3-12-25-16-21/h3-9,12-13,16,18,22H,10-11,14-15,17H2,1-2H3,(H,27,30)
• InChIKey: SEGPUDBCAIALBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35132626
• LogD (pH = 7.4): 2.0684986
• Log P: 3.3608975
• Molar Refractivity: 131.8458 cm^3
• Polarizability: 45.659016 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -5.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5