4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 515588
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C16H17N7O/c1-12-17-19-15-7-8-21(9-10-22(12)15)16(24)14-11-23(20-18-14)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
• InChIKey: PWLDBODWOOUISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-phenyl-1,2,3-triazole
• Synonyms: 3-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4923027
• LogD (pH = 7.4): 0.49296921
• Log P: 0.4929777
• Molar Refractivity: 90.4549 cm^3
• Polarizability: 33.320892 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.77
• LOG S: -2.21
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 2