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

• ChemBase ID: 550393
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nnc2n1CCN(CC2)CCC(c1ccccc1)C)C
• InChI: InChI=1S/C24H31N5O2/c1-17(20-7-5-4-6-8-20)9-11-28-12-10-22-26-27-23(29(22)14-13-28)16-25-24(30)21-15-18(2)31-19(21)3/h4-8,15,17H,9-14,16H2,1-3H3,(H,25,30)
• InChIKey: YPZMMPVIDCURJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.447088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67219156
• LogD (pH = 7.4): 1.0328847
• Log P: 2.3540974
• Molar Refractivity: 123.9705 cm^3
• Polarizability: 45.821075 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -5.49