N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 774272
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H15N7O/c25-16(15-21-17-19-7-4-9-24(17)22-15)20-14(11-23-10-8-18-12-23)13-5-2-1-3-6-13/h1-10,12,14H,11H2,(H,20,25)
• InChIKey: MLWWPRCAFVYEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.891667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0846026
• LogD (pH = 7.4): 1.6588414
• Log P: 1.732755
• Molar Refractivity: 103.4642 cm^3
• Polarizability: 34.070473 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.03
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5