4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 534790
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCN(CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H23N5O4/c1-13-19-22(11-17(24)21-7-3-6-20(2)8-9-21)18(25)23(13)14-4-5-15-16(10-14)27-12-26-15/h4-5,10H,3,6-9,11-12H2,1-2H3
• InChIKey: BGWNHCQMTYNPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-5-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563398
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.290636
• LogD (pH = 7.4): -0.524557
• Log P: 0.19415778
• Molar Refractivity: 97.1192 cm^3
• Polarizability: 37.45599 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.32
• LOG S: -2.96
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 3