1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 517060
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12n(nc(c1)C)CCCN(C2)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-12-16-13-23(10-5-11-24(16)21-14)18(25)9-8-17-20-19(22-26-17)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
• InChIKey: HGERZTLFDFPTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 2-methyl-5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8751459
• LogD (pH = 7.4): 1.8759195
• Log P: 1.8759294
• Molar Refractivity: 119.9162 cm^3
• Polarizability: 37.252403 Å^3
• Polar Surface Area: 77.05 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: 2.48
• LOG S: -3.88
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4