2-(1H-pyrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}butanamide

• ChemBase ID: 389004
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(C(C(=O)NCc2c(n3ncnc3)cccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H18N6O/c1-2-14(21-9-5-8-19-21)16(23)18-10-13-6-3-4-7-15(13)22-12-17-11-20-22/h3-9,11-12,14H,2,10H2,1H3,(H,18,23)
• InChIKey: MWWJRFVVEODRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}butanamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5106795
• LogD (pH = 7.4): 1.5108787
• Log P: 1.5108813
• Molar Refractivity: 98.9312 cm^3
• Polarizability: 33.33724 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.24
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6