N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 487485
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H20N6O/c1-13-15-9-5-6-10-16(15)22-18(21-13)11-20-19(26)17-12-25(24-23-17)14-7-3-2-4-8-14/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,20,26)
• InChIKey: NBSIIDXTEPYYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.392856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6301637
• LogD (pH = 7.4): 2.630258
• Log P: 2.6303003
• Molar Refractivity: 98.8173 cm^3
• Polarizability: 37.262093 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: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.84
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4