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

• ChemBase ID: 341644
• Molecular Formular: C24H31N5O3S
• Molecular Mass: 469.59964
• Monoisotopic Mass: 469.21476088
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C24H31N5O3S/c1-18(2)23(27-33(3,30)31)24-26-25-22-12-13-28(14-15-29(22)24)17-19-8-7-11-21(16-19)32-20-9-5-4-6-10-20/h4-11,16,18,23,27H,12-15,17H2,1-3H3
• InChIKey: CUAHWBNGSCZSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.895539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.013179489
• LogD (pH = 7.4): 1.7635144
• Log P: 2.3113396
• Molar Refractivity: 129.9139 cm^3
• Polarizability: 50.547977 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.6
• LOG S: -3.98
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6