3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propane-1,2-diol

• ChemBase ID: 763008
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)CC(O)CO
• Canonical SMILES: OCC(CN1CCc2n(CC1)c(nn2)CCc1ccccc1)O
• InChI: InChI=1S/C17H24N4O2/c22-13-15(23)12-20-9-8-17-19-18-16(21(17)11-10-20)7-6-14-4-2-1-3-5-14/h1-5,15,22-23H,6-13H2
• InChIKey: JVXULXFKSCIDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propane-1,2-diol
• Synonyms: 3-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.761103
• LogD (pH = 7.4): -0.103471525
• Log P: 0.27958748
• Molar Refractivity: 90.7442 cm^3
• Polarizability: 34.15952 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -0.82
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 6