N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 600469
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)NC2CCCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)NC1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-20(27)25(17-11-3-2-4-12-17)18(22-23)15-8-7-13-24(14-15)19(26)21-16-9-5-6-10-16/h2-4,11-12,15-16H,5-10,13-14H2,1H3,(H,21,26)
• InChIKey: SZUMHJKJJSPGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6597116
• LogD (pH = 7.4): 2.659712
• Log P: 2.659712
• Molar Refractivity: 102.5667 cm^3
• Polarizability: 39.337646 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -3.05
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 3