2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 423292
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H19N7O/c28-19(13-27-23-17-7-3-4-8-18(17)24-27)25-9-11-26(12-10-25)20-15-5-1-2-6-16(15)21-14-22-20/h1-8,14H,9-13H2
• InChIKey: FANFLJVALXDYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 4-[4-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3230135
• LogD (pH = 7.4): 2.3885844
• Log P: 2.3894901
• Molar Refractivity: 116.901 cm^3
• Polarizability: 41.752148 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -4.88
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3