N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 772856
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3oc(cc3)COC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-19-16-24(30(3)28-19)26(32)29(2)23(17-20-8-6-5-7-9-20)21-12-14-31(15-13-21)27(33)25-11-10-22(35-25)18-34-4/h5-11,16,21,23H,12-15,17-18H2,1-4H3
• InChIKey: OLTFOBHWKALABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-(1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2477508
• LogD (pH = 7.4): 2.2478697
• Log P: 2.2478712
• Molar Refractivity: 146.3863 cm^3
• Polarizability: 50.786217 Å^3
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.43
• LOG S: -5.41
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 7