N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 388110
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-5-6-15(11-16(12)23-10-8-20-18(23)26)17(25)19-7-4-9-24-14(3)21-13(2)22-24/h5-6,11H,4,7-10H2,1-3H3,(H,19,25)(H,20,26)
• InChIKey: LJFPGMHUZIWRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73541754
• LogD (pH = 7.4): 0.7363588
• Log P: 0.73637086
• Molar Refractivity: 110.7546 cm^3
• Polarizability: 36.662895 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.8
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6