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

• ChemBase ID: 358971
• Molecular Formular: C22H27N5O3S
• Molecular Mass: 441.54648
• Monoisotopic Mass: 441.18346075
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1cc(c(cc1)OC)C)CC2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H27N5O3S/c1-17-14-18(8-9-20(17)30-2)16-26-11-10-21-24-25-22(27(21)13-12-26)15-23-31(28,29)19-6-4-3-5-7-19/h3-9,14,23H,10-13,15-16H2,1-2H3
• InChIKey: YOYNIYFGSBSCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(4-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• Synonyms: N-{[7-(4-methoxy-3-methylbenzyl)-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: 10.164212
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54457575
• LogD (pH = 7.4): 1.2170936
• Log P: 1.9056208
• Molar Refractivity: 121.837 cm^3
• Polarizability: 46.702286 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.56
• LOG S: -3.74
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5