N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 692514
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)Cn1ncnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H18N6O/c25-17(10-24-12-19-11-21-24)22-15-7-4-8-16-14(15)9-20-18(23-16)13-5-2-1-3-6-13/h1-3,5-6,9,11-12,15H,4,7-8,10H2,(H,22,25)
• InChIKey: AAHIWCACSYJONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.213447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5408912
• LogD (pH = 7.4): 1.5413215
• Log P: 1.5413276
• Molar Refractivity: 115.385 cm^3
• Polarizability: 35.78082 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -3.85
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4