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

• ChemBase ID: 349511
• Molecular Formular: C17H28N6O2S
• Molecular Mass: 380.50822
• Monoisotopic Mass: 380.19944517
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H28N6O2S/c1-3-4-6-17-18-10-15(20-17)12-22-7-5-8-23-16(13-22)9-14(21-23)11-19-26(2,24)25/h9-10,19H,3-8,11-13H2,1-2H3,(H,18,20)
• InChIKey: NRBAZZDSZYDHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7641178
• LogD (pH = 7.4): -0.12507279
• Log P: 0.072277196
• Molar Refractivity: 112.5888 cm^3
• Polarizability: 39.77529 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -1.55
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7