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

• ChemBase ID: 709560
• Molecular Formular: C19H26F3N5O2S
• Molecular Mass: 445.5022496
• Monoisotopic Mass: 445.17593076
• SMILES: c1(n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)NS(=O)(=O)C)C
• InChI: InChI=1S/C19H26F3N5O2S/c1-13(2)17(25-30(3,28)29)18-24-23-16-7-8-26(9-10-27(16)18)12-14-5-4-6-15(11-14)19(20,21)22/h4-6,11,13,17,25H,7-10,12H2,1-3H3
• InChIKey: SBXKHZYLHQJQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: 1.38
• LOG S: -3.88

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.894117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47864696
• LogD (pH = 7.4): 1.2439065
• Log P: 1.7694526
• Molar Refractivity: 109.6468 cm^3
• Polarizability: 41.369205 Å^3
• Polar Surface Area: 80.12 Å^2