2-(2-chlorophenyl)-5-(morpholin-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 671112
• Molecular Formular: C16H16ClN5O2
• Molecular Mass: 345.78354
• Monoisotopic Mass: 345.09925246
• SMILES: n12c(nc(n1)c1c(Cl)cccc1)[nH]c(cc2=O)CC1OCCNC1
• Canonical SMILES: Clc1ccccc1c1nn2c(n1)[nH]c(cc2=O)CC1CNCCO1
• InChI: InChI=1S/C16H16ClN5O2/c17-13-4-2-1-3-12(13)15-20-16-19-10(8-14(23)22(16)21-15)7-11-9-18-5-6-24-11/h1-4,8,11,18H,5-7,9H2,(H,19,20,21)
• InChIKey: LVZKDKALIGARQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-5-(morpholin-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-5-(morpholin-2-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-(2-chlorophenyl)-5-(morpholin-2-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5097475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11165922
• LogD (pH = 7.4): 1.6295252
• Log P: 2.6227
• Molar Refractivity: 103.8419 cm^3
• Polarizability: 34.891163 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -0.72
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3