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

• ChemBase ID: 763043
• Molecular Formular: C22H36N6O2S
• Molecular Mass: 448.62524
• Monoisotopic Mass: 448.26204542
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C)CC
• InChI: InChI=1S/C22H36N6O2S/c1-6-27(7-2)19-10-8-18(9-11-19)16-26-13-12-20-23-24-22(28(20)15-14-26)21(17(3)4)25-31(5,29)30/h8-11,17,21,25H,6-7,12-16H2,1-5H3
• InChIKey: LTAZHSIFGCKMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(7-{[4-(diethylamino)phenyl]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-{[4-(diethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]methanesulfonamide
• Synonyms: N-(1-{7-[4-(diethylamino)benzyl]-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: 9.896926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1115704
• LogD (pH = 7.4): 0.9978319
• Log P: 1.6238592
• Molar Refractivity: 127.5989 cm^3
• Polarizability: 48.728737 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.72
• LOG S: -3.77
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4