3-[1-(3,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase ID: 706013
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(n(nc1c1occc1)c1cc(cc(c1)C)C)C1CN(C(=O)N)CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(nc1C1CCCN(C1)C(=O)N)c1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)11-16(10-13)25-19(15-5-3-7-24(12-15)20(21)26)22-18(23-25)17-6-4-8-27-17/h4,6,8-11,15H,3,5,7,12H2,1-2H3,(H2,21,26)
• InChIKey: LPFOGQKQHKBXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: 3-[1-(3,5-dimethylphenyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5559938
• LogD (pH = 7.4): 3.5559947
• Log P: 3.5559947
• Molar Refractivity: 114.4391 cm^3
• Polarizability: 39.870037 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 3