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

• ChemBase ID: 714045
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n(nc(c2)CC(C)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-25-17(21-23(5)19(25)27)14-8-7-9-24(12-14)18(26)16-11-15(10-13(2)3)20-22(16)4/h11,13-14H,6-10,12H2,1-5H3
• InChIKey: YPSUNXNPPAJZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: -1.11
• LOG S: -2.29

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8791741
• LogD (pH = 7.4): 1.8792577
• Log P: 1.8792586
• Molar Refractivity: 115.3705 cm^3
• Polarizability: 39.095524 Å^3
• Polar Surface Area: 74.04 Å^2