1-{2-oxo-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}piperidin-2-one

• ChemBase ID: 678633
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)CCCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H24N6O2/c26-18-5-1-2-8-24(18)14-19(27)23-9-6-16-21-22-17(25(16)11-10-23)12-15-4-3-7-20-13-15/h3-4,7,13H,1-2,5-6,8-12,14H2
• InChIKey: JIBRVDPGQMWTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}piperidin-2-one
• Synonyms: 1-{2-oxo-2-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.459082
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2025101
• LogD (pH = 7.4): -1.0478573
• Log P: -1.0453578
• Molar Refractivity: 101.1992 cm^3
• Polarizability: 37.974655 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.69
• LOG S: -1.31
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4