N-({5-[(3,5-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase ID: 502287
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2CCCn3c(C2)cc(n3)CNS(=O)(=O)C)cc(c1)C
• InChI: InChI=1S/C18H26N4O2S/c1-14-7-15(2)9-16(8-14)12-21-5-4-6-22-18(13-21)10-17(20-22)11-19-25(3,23)24/h7-10,19H,4-6,11-13H2,1-3H3
• InChIKey: ABADATOZEBENBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(3,5-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({5-[(3,5-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• Synonyms: N-{[5-(3,5-dimethylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59791577
• LogD (pH = 7.4): 1.0510257
• Log P: 1.4233803
• Molar Refractivity: 111.969 cm^3
• Polarizability: 39.171413 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4