N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 661191
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C16H18N6O/c1-10(7-12-8-11(2)20-21-12)19-16(23)14-6-4-3-5-13(14)15-17-9-18-22-15/h3-6,8-10H,7H2,1-2H3,(H,19,23)(H,20,21)(H,17,18,22)
• InChIKey: AHWGNAVTRXXGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5676271
• LogD (pH = 7.4): 1.5536035
• Log P: 1.5691915
• Molar Refractivity: 100.3589 cm^3
• Polarizability: 33.056057 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.08
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5