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

• ChemBase ID: 529892
• Molecular Formular: C18H25F2N5O2S
• Molecular Mass: 413.4852064
• Monoisotopic Mass: 413.16970251
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(F)ccc1)F)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1F)F)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H25F2N5O2S/c1-12(2)17(23-28(3,26)27)18-22-21-15-7-8-24(9-10-25(15)18)11-13-5-4-6-14(19)16(13)20/h4-6,12,17,23H,7-11H2,1-3H3
• InChIKey: ZEJAFSIYQVYBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.893804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0352546
• LogD (pH = 7.4): 0.6777789
• Log P: 1.1770079
• Molar Refractivity: 104.1059 cm^3
• Polarizability: 39.680733 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.71
• LOG S: -2.95
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4