N-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase ID: 773464
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H30N4O3/c1-20(2,3)19(25)22-18-7-10-21-24(18)15-8-11-23(12-9-15)13-16-5-6-17(27-16)14-26-4/h5-7,10,15H,8-9,11-14H2,1-4H3,(H,22,25)
• InChIKey: VTKCLKLDYCQKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-[1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3037758
• LogD (pH = 7.4): 1.4568871
• Log P: 2.1349475
• Molar Refractivity: 116.6793 cm^3
• Polarizability: 40.15005 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -4.38
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6