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

• ChemBase ID: 522285
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C)CC
• InChI: InChI=1S/C20H31N5O2/c1-5-16(6-2)13-24-8-7-18-22-23-19(25(18)10-9-24)12-21-20(26)17-11-14(3)27-15(17)4/h11,16H,5-10,12-13H2,1-4H3,(H,21,26)
• InChIKey: PBSVECRHNHBJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4362588
• LogD (pH = 7.4): 0.17656602
• Log P: 1.7428159
• Molar Refractivity: 108.3995 cm^3
• Polarizability: 40.000668 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -4.32
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5