N-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase ID: 649384
• Molecular Formular: C15H24N6O2S
• Molecular Mass: 352.45506
• Monoisotopic Mass: 352.16814504
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C15H24N6O2S/c1-3-20-8-5-16-15(20)12-19-6-4-7-21-14(11-19)9-13(18-21)10-17-24(2,22)23/h5,8-9,17H,3-4,6-7,10-12H2,1-2H3
• InChIKey: DQXUPMAAHKFYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({5-[(1-ethylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• Synonyms: N-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3594236
• LogD (pH = 7.4): -1.1599171
• Log P: -1.0682821
• Molar Refractivity: 103.8137 cm^3
• Polarizability: 36.105217 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -1.35
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5