4-{[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-oxazepane

• ChemBase ID: 724333
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: c1(sc(nn1)CC)N1Cc2n(nc(c2)CN2CCCOCC2)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C17H26N6OS/c1-2-16-18-19-17(25-16)22-6-3-7-23-15(13-22)11-14(20-23)12-21-5-4-9-24-10-8-21/h11H,2-10,12-13H2,1H3
• InChIKey: BROOEBKERIXUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-oxazepane
• Synonyms: 5-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,4-oxazepan-4-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.020119354
• LogD (pH = 7.4): 1.1129323
• Log P: 1.1892834
• Molar Refractivity: 112.609 cm^3
• Polarizability: 37.50799 Å^3
• Polar Surface Area: 59.31 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: 0.57
• LOG S: -1.32
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4