1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 356288
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(C(=O)N2CCC(n3cnnc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H20N6O/c1-11(2)20-8-12(7-17-20)14(21)18-5-3-13(4-6-18)19-9-15-16-10-19/h7-11,13H,3-6H2,1-2H3
• InChIKey: FPGVIOYIIKHPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57315564
• LogD (pH = 7.4): -0.57288533
• Log P: -0.5728819
• Molar Refractivity: 92.5893 cm^3
• Polarizability: 29.470001 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.91
• LOG S: -1.84
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3