2-hydroxy-3-methyl-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one

• ChemBase ID: 623736
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C(C(C)C)O)CC2
• Canonical SMILES: CC(C(C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)O)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)18(24)19(25)22-11-10-17-21-20-16(23(17)13-12-22)9-8-15-6-4-3-5-7-15/h3-7,14,18,24H,8-13H2,1-2H3
• InChIKey: NINJNWGRTKQSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methyl-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
• IUPAC Traditional name: 2-hydroxy-3-methyl-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
• Synonyms: 3-methyl-1-oxo-1-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4653988
• LogD (pH = 7.4): 1.4659222
• Log P: 1.4659302
• Molar Refractivity: 97.9523 cm^3
• Polarizability: 37.06207 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.03
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5