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

• ChemBase ID: 337387
• Molecular Formular: C21H25N5O2S2
• Molecular Mass: 443.5855
• Monoisotopic Mass: 443.14496707
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H25N5O2S2/c1-29-18-9-7-17(8-10-18)16-25-12-11-20-23-24-21(26(20)14-13-25)15-22-30(27,28)19-5-3-2-4-6-19/h2-10,22H,11-16H2,1H3
• InChIKey: YRWKGCDYRXXRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• IUPAC Traditional name: N-[(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• Synonyms: N-({7-[4-(methylthio)benzyl]-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: 10.16431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2853351
• LogD (pH = 7.4): 1.4779432
• Log P: 2.178088
• Molar Refractivity: 123.0915 cm^3
• Polarizability: 47.294697 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.7
• LOG S: -3.86
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5