3-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase ID: 718024
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H20N6O3/c25-16-11-19-18(27)24(16)12-17(26)22-7-6-14-20-21-15(23(14)9-8-22)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,19,27)
• InChIKey: AQWQFLGHJQDTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)imidazolidine-2,4-dione
• Synonyms: 3-[2-(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-oxoethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.673407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1431814
• LogD (pH = 7.4): -1.1428921
• Log P: -1.1428653
• Molar Refractivity: 97.5433 cm^3
• Polarizability: 36.44509 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.65
• LOG S: -2.64
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4