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

• ChemBase ID: 339784
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3nccc3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-11-16(14(2)27-13)19(26)24-9-5-15(6-10-24)18-22-21-17(23(18)3)12-25-8-4-7-20-25/h4,7-8,11,15H,5-6,9-10,12H2,1-3H3
• InChIKey: YQQYIGUHHFBYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,5-dimethyl-3-furoyl)-4-[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): 0.57333726
• LogD (pH = 7.4): 0.57362366
• Log P: 0.57362735
• Molar Refractivity: 114.8902 cm^3
• Polarizability: 37.546413 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: 1.16
• LOG S: -2.88
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 4