2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 495305
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)c2c(n1)cccc2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N7O/c1-2-8-23-9-7-18-16(23)14-10-24(22-21-14)11-15-19-13-6-4-3-5-12(13)17(25)20-15/h3-7,9-10H,2,8,11H2,1H3,(H,19,20,25)
• InChIKey: YMVDIGFBOSNQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}-3H-quinazolin-4-one
• Synonyms: 2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8248352
• LogD (pH = 7.4): 1.8866411
• Log P: 1.8901565
• Molar Refractivity: 116.0029 cm^3
• Polarizability: 34.90172 Å^3
• Polar Surface Area: 89.99 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: 0.59
• LOG S: -2.15
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 5