N1-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase ID: 324739
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(NC(=O)N2CCC(C(=O)NCc3occc3)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C20H29N5O3/c1-4-16-17(5-2)23-24(3)18(16)22-20(27)25-10-8-14(9-11-25)19(26)21-13-15-7-6-12-28-15/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: XBWMRYDEWQXKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1-(4,5-diethyl-2-methylpyrazol-3-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• Synonyms: N~1~-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N~4~-(2-furylmethyl)piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.154907 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.07917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9059923
• LogD (pH = 7.4): 1.9063681
• Log P: 1.9063737
• Molar Refractivity: 118.5127 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.47