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

• ChemBase ID: 325385
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(n(nc2C)C(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H32N6O/c1-7-24-18(21-22(6)19(24)26)16-8-10-23(11-9-16)12-17-14(4)20-25(13(2)3)15(17)5/h13,16H,7-12H2,1-6H3
• InChIKey: PHGLGLPTOMQMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-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): -0.9911446
• LogD (pH = 7.4): 0.73245835
• Log P: 1.9875752
• Molar Refractivity: 115.8585 cm^3
• Polarizability: 39.504032 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.39
• Polar Surface Area: 60.88 Å^2
• Rotatable Bonds: 5