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

• ChemBase ID: 692609
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: C1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)(CC1)Cn1cncc1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H24N6O2/c1-2-23-14(19-20-16(23)25)13-4-3-8-22(10-13)15(24)17(5-6-17)11-21-9-7-18-12-21/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,20,25)
• InChIKey: MPQKWIDUSYYOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.13331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.010164254
• LogD (pH = 7.4): 0.47373837
• Log P: 0.5421215
• Molar Refractivity: 91.9775 cm^3
• Polarizability: 35.07659 Å^3
• Polar Surface Area: 82.83 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: -1.31
• LOG S: -1.9
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 5