2-methyl-1-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one

• ChemBase ID: 615600
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCC(=O)NCC1C)CCc1ccccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-14-12-20-17(25)9-11-22(14)18(26)13-24-19(27)23(15(2)21-24)10-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,20,25)
• InChIKey: LIQBOIHJKZVJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one
• Synonyms: 2-methyl-1-{[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3958004
• LogD (pH = 7.4): 0.39580038
• Log P: 0.39580044
• Molar Refractivity: 99.9795 cm^3
• Polarizability: 38.340523 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.44
• LOG S: -1.99
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5