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

• ChemBase ID: 384778
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C23H29N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-11,18,24H,12-17H2,1-2H3
• InChIKey: BHIFCPUZTMPTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(propan-2-yl)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-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• Synonyms: N-{[7-(4-isopropylbenzyl)-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: 10.164798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27274674
• LogD (pH = 7.4): 2.0418031
• Log P: 2.79488
• Molar Refractivity: 124.5234 cm^3
• Polarizability: 47.85266 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: 2.57
• LOG S: -4.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5