1-methyl-4-{5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase ID: 835010
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(c2n(nc(c2)C(C)C)C)nc(nn1C1CCN(CC1)C)c1oc(cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(nn1C)C(C)C)c1ccc(o1)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)16-12-17(25(5)22-16)20-21-19(18-7-6-14(3)27-18)23-26(20)15-8-10-24(4)11-9-15/h6-7,12-13,15H,8-11H2,1-5H3
• InChIKey: BANBQLKBBHHHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-[5-(5-isopropyl-2-methylpyrazol-3-yl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• Synonyms: 4-[5-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42812344
• LogD (pH = 7.4): 1.15073
• Log P: 2.9308362
• Molar Refractivity: 150.2137 cm^3
• Polarizability: 41.225483 Å^3
• Polar Surface Area: 64.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -3.41
• Polar Surface Area: 64.91 Å^2
• Rotatable Bonds: 4