N-{[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide

• ChemBase ID: 437378
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)CCCc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2S/c28-30(29,20-11-5-2-6-12-20)23-18-22-25-24-21-13-15-26(16-17-27(21)22)14-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,23H,7,10,13-18H2
• InChIKey: SLSOKEIUQXXAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide
• IUPAC Traditional name: N-{[7-(3-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide
• Synonyms: N-{[7-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60115063
• LogD (pH = 7.4): 1.1476804
• Log P: 2.137708
• Molar Refractivity: 119.6886 cm^3
• Polarizability: 46.01772 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.72
• LOG S: -4.03
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7