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

• ChemBase ID: 549632
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2[nH]c(=O)[nH]n2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-12-3-2-4-14(9-12)15-11-20-23-18(15)13-5-7-25(8-6-13)17(26)10-16-21-19(27)24-22-16/h2-4,9,11,13H,5-8,10H2,1H3,(H,20,23)(H2,21,22,24,27)
• InChIKey: VBTNWJZKOVHDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[4-(3-methylphenyl)-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-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(2-{4-[4-(3-methylphenyl)-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: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5503476
• LogD (pH = 7.4): 1.5179394
• Log P: 1.5508469
• Molar Refractivity: 101.7302 cm^3
• Polarizability: 39.24624 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.87
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 4