2-[5-(butane-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 743968
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(S(=O)(=O)CCCC)CCC2
• Canonical SMILES: CCCCS(=O)(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5O2S/c1-2-3-11-26(24,25)22-9-6-10-23-14(13-22)12-17(21-23)18-19-15-7-4-5-8-16(15)20-18/h4-5,7-8,12H,2-3,6,9-11,13H2,1H3,(H,19,20)
• InChIKey: MSVFSVVBWZZGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(butane-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(butane-1-sulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-(butylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0323224
• LogD (pH = 7.4): 2.0450842
• Log P: 2.0458386
• Molar Refractivity: 121.7877 cm^3
• Polarizability: 41.037636 Å^3
• Polar Surface Area: 83.88 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: 2.7
• LOG S: -4.23
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4