N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 420518
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1cn(nc1)C(C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)24-14-17(13-21-24)22-19(25)23-12-6-4-8-18(23)10-9-16-7-3-5-11-20-16/h3,5,7,11,13-15,18H,4,6,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: IIPMPINIGMXTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-isopropylpyrazol-4-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(1-isopropyl-1H-pyrazol-4-yl)-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.29737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5027168
• LogD (pH = 7.4): 2.549401
• Log P: 2.5500855
• Molar Refractivity: 110.662 cm^3
• Polarizability: 37.612137 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.26
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5