3-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 414378
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: n1n(c(nc1C1CC1)CCn1c(=O)c2c(nc1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1n(CCc2nc(nn2c2ccc3c(c2)OCO3)C2CC2)cnc2c1cccc2
• InChI: InChI=1S/C22H19N5O3/c28-22-16-3-1-2-4-17(16)23-12-26(22)10-9-20-24-21(14-5-6-14)25-27(20)15-7-8-18-19(11-15)30-13-29-18/h1-4,7-8,11-12,14H,5-6,9-10,13H2
• InChIKey: WXGBIWJLADFGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl}quinazolin-4-one
• Synonyms: 3-{2-[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1491394
• LogD (pH = 7.4): 3.150988
• Log P: 3.1510117
• Molar Refractivity: 111.7614 cm^3
• Polarizability: 41.645107 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.27
• LOG S: -4.06
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5