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

• ChemBase ID: 468089
• Molecular Formular: C24H31N5O2S
• Molecular Mass: 453.60024
• Monoisotopic Mass: 453.21984626
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C24H31N5O2S/c1-17(2)15-20(25-24(30)21-5-4-14-31-21)23-27-26-22-10-11-28(12-13-29(22)23)16-18-6-8-19(32-3)9-7-18/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: GLPFOBMLPMWBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
• Synonyms: N-(3-methyl-1-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89195395
• LogD (pH = 7.4): 2.6492493
• Log P: 3.3058183
• Molar Refractivity: 130.5704 cm^3
• Polarizability: 49.092224 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -5.1
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6