3-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 776183
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2[nH]c(=O)[nH]n2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22N6O3/c1-28-14-4-2-3-13(9-14)15-11-20-23-18(15)12-5-7-25(8-6-12)17(26)10-16-21-19(27)24-22-16/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,23)(H2,21,22,24,27)
• InChIKey: LVMJWJBJLLQKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8792555
• LogD (pH = 7.4): 0.8468467
• Log P: 0.87975425
• Molar Refractivity: 103.1522 cm^3
• Polarizability: 40.014538 Å^3
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.48
• LOG S: -2.4
• Polar Surface Area: 119.76 Å^2
• Rotatable Bonds: 5