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

• ChemBase ID: 712413
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)Cn3cncc3)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-9-16(14(2)27-13)19(26)25-7-4-5-15(10-25)18-22-21-17(23(18)3)11-24-8-6-20-12-24/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3
• InChIKey: RGGDDBNUXBUNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11859034
• LogD (pH = 7.4): 0.34617138
• Log P: 0.40688077
• Molar Refractivity: 103.6843 cm^3
• Polarizability: 37.552402 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: 0.83
• LOG S: -2.6
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 4