4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 621753
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3ccccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15(2)26-14-17(13-21-26)20(27)24-9-8-18-22-23-19(25(18)11-10-24)12-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3
• InChIKey: SZIWZOYMYRXZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-isopropylpyrazole
• Synonyms: 3-benzyl-7-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4374396
• LogD (pH = 7.4): 1.4377635
• Log P: 1.4377676
• Molar Refractivity: 116.9009 cm^3
• Polarizability: 38.946198 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.43
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4