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

• ChemBase ID: 649396
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-8-16(3)17(9-15(14)2)12-22-6-5-7-23-19(13-22)10-18(21-23)11-20-26(4,24)25/h8-10,20H,5-7,11-13H2,1-4H3
• InChIKey: IBLLNFJZLOHHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046214554
• LogD (pH = 7.4): 1.5869454
• Log P: 1.9368016
• Molar Refractivity: 117.0102 cm^3
• Polarizability: 40.934086 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: 1.53
• LOG S: -2.24
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4