1-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 466836
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: n1c([nH]nc1CC(C)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CC(Cc1nc([nH]n1)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C13H23N5O/c1-9(2)7-11-15-12(17-16-11)8-18-5-3-10(4-6-18)13(14)19/h9-10H,3-8H2,1-2H3,(H2,14,19)(H,15,16,17)
• InChIKey: GIGCESJGHFDZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-[(3-isobutyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1902275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1895317
• LogD (pH = 7.4): 0.77007544
• Log P: 0.734168
• Molar Refractivity: 75.3942 cm^3
• Polarizability: 28.449072 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.48
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5