3-cyano-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 545310
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CCC2)CCC)c1cc(C#N)ccc1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C18H23N5O2S/c1-2-7-22-8-4-9-23-17(14-22)11-16(21-23)13-20-26(24,25)18-6-3-5-15(10-18)12-19/h3,5-6,10-11,20H,2,4,7-9,13-14H2,1H3
• InChIKey: MPAFPDMSIJSZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-cyano-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzenesulfonamide
• Synonyms: 3-cyano-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4092352
• LogD (pH = 7.4): 0.3274265
• Log P: 1.3409218
• Molar Refractivity: 112.4172 cm^3
• Polarizability: 39.290276 Å^3
• Polar Surface Area: 91.02 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: 1.66
• LOG S: -2.6
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 5