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

• ChemBase ID: 748535
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C20H22N6O/c27-19(10-5-11-26-14-21-13-23-26)24-17-8-4-9-18-16(17)12-22-20(25-18)15-6-2-1-3-7-15/h1-3,6-7,12-14,17H,4-5,8-11H2,(H,24,27)
• InChIKey: MLCCTAIFMUHINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0059304
• LogD (pH = 7.4): 2.0064015
• Log P: 2.0064075
• Molar Refractivity: 124.8394 cm^3
• Polarizability: 39.462414 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -4.6
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6