1-{2-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 662787
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1c(nn(c1CCn1c(=O)[nH]c2c1cccc2)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCn1c(=O)[nH]c2c1cccc2)c1ccncc1
• InChI: InChI=1S/C18H18N6O2/c25-12-11-24-16(21-17(22-24)13-5-8-19-9-6-13)7-10-23-15-4-2-1-3-14(15)20-18(23)26/h1-6,8-9,25H,7,10-12H2,(H,20,26)
• InChIKey: PVGQYNHNDKLDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[2-(2-hydroxyethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[1-(2-hydroxyethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]ethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7606188
• LogD (pH = 7.4): 1.7617587
• Log P: 1.7617745
• Molar Refractivity: 119.3737 cm^3
• Polarizability: 36.575466 Å^3
• Polar Surface Area: 96.17 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: 0.89
• LOG S: -2.52
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 6