N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase ID: 742067
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCn2cnnc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCn1cnnc1
• InChI: InChI=1S/C16H18N6O/c1-20(16(23)6-9-21-12-17-18-13-21)11-14-4-2-5-15(10-14)22-8-3-7-19-22/h2-5,7-8,10,12-13H,6,9,11H2,1H3
• InChIKey: NODCEBCXFCNHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3-(1,2,4-triazol-4-yl)propanamide
• Synonyms: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28336468
• LogD (pH = 7.4): 0.2836932
• Log P: 0.2836974
• Molar Refractivity: 89.4996 cm^3
• Polarizability: 33.34666 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.16
• LOG S: -2.91
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6