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

• ChemBase ID: 495653
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2noc(c2)CC(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2noc(c2)CC(C)C)nn(c1=O)C
• InChI: InChI=1S/C19H29N5O3/c1-5-24-17(20-22(4)19(24)26)11-14-6-8-23(9-7-14)18(25)16-12-15(27-21-16)10-13(2)3/h12-14H,5-11H2,1-4H3
• InChIKey: APNFWUVGRUSNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.204665
• LogD (pH = 7.4): 2.204665
• Log P: 2.204665
• Molar Refractivity: 102.844 cm^3
• Polarizability: 38.382133 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.27
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 6