2-(3-methoxyphenyl)-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase ID: 541785
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(Nc1n(ncc1)CC(C)C)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Nc1ccnn1CC(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)14-24-19(10-11-21-24)22-20(25)23-12-5-4-9-18(23)16-7-6-8-17(13-16)26-3/h6-8,10-11,13,15,18H,4-5,9,12,14H2,1-3H3,(H,22,25)
• InChIKey: KXTIHUZCQPBDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
• Synonyms: N-(1-isobutyl-1H-pyrazol-5-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.563086
• LogD (pH = 7.4): 3.5631506
• Log P: 3.563152
• Molar Refractivity: 114.18 cm^3
• Polarizability: 39.185364 Å^3
• Polar Surface Area: 59.39 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: 3.43
• LOG S: -4.73
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5