1-(furan-3-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 620902
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cocc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cocc1)Cn1cccn1
• InChI: InChI=1S/C17H20N6O2/c1-21-15(11-23-8-3-6-18-23)19-20-16(21)13-4-2-7-22(10-13)17(24)14-5-9-25-12-14/h3,5-6,8-9,12-13H,2,4,7,10-11H2,1H3
• InChIKey: ADJMVNUWOQPCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(furan-3-carbonyl)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-furoyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33012837
• LogD (pH = 7.4): 0.33040857
• Log P: 0.33041215
• Molar Refractivity: 104.4368 cm^3
• Polarizability: 34.029167 Å^3
• Polar Surface Area: 81.98 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: 0.29
• LOG S: -3.24
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 4