4-ethyl-3-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 681570
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(ccn2)CCOC)CCC1)CC
• Canonical SMILES: COCCn1ccnc1CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H28N6O2/c1-4-23-16(19-20(2)17(23)24)14-6-5-8-21(12-14)13-15-18-7-9-22(15)10-11-25-3/h7,9,14H,4-6,8,10-13H2,1-3H3
• InChIKey: IRNJUWSGTPBXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-3-yl)-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20458439
• LogD (pH = 7.4): 0.6917662
• Log P: 0.74270505
• Molar Refractivity: 96.1145 cm^3
• Polarizability: 36.70406 Å^3
• Polar Surface Area: 66.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.87
• LOG S: -2.31
• Polar Surface Area: 70.11 Å^2
• Rotatable Bonds: 7