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

• ChemBase ID: 499423
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C17H22N6O2/c18-17(25)19-12-16(24)22-9-8-15-21-20-14(23(15)11-10-22)7-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H3,18,19,25)
• InChIKey: XBROKYQSGPLIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethylurea
• Synonyms: N-{2-oxo-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6124414
• LogD (pH = 7.4): -0.6119167
• Log P: -0.61191
• Molar Refractivity: 94.2408 cm^3
• Polarizability: 35.140034 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -2.86
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5