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

• ChemBase ID: 817479
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(ncc(c1)CN(C(=O)C(n1ncnc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O/c1-13(22-12-17-11-19-22)16(23)20(2)9-14-8-18-21(10-14)15-6-4-3-5-7-15/h3-8,10-13H,9H2,1-2H3
• InChIKey: OPQFZJZRZIYSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.211812
• LogD (pH = 7.4): 1.2120321
• Log P: 1.212035
• Molar Refractivity: 99.3039 cm^3
• Polarizability: 33.337696 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.38
• LOG S: -1.79
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5