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

• ChemBase ID: 630196
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(n(ncc1)C1CCN(C2CC(CCC2)(C)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C22H31N5O/c1-22(2)10-3-6-19(15-22)26-13-8-18(9-14-26)27-20(7-12-24-27)25-21(28)17-5-4-11-23-16-17/h4-5,7,11-12,16,18-19H,3,6,8-10,13-15H2,1-2H3,(H,25,28)
• InChIKey: VLUISJZHPNHDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.003182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70591855
• LogD (pH = 7.4): -0.02018931
• Log P: 2.7777522
• Molar Refractivity: 123.0803 cm^3
• Polarizability: 42.778088 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -5.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4