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

• ChemBase ID: 334721
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c([nH]nc2C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C20H26N6O/c1-14-18(15(2)22-21-14)13-25-11-7-8-16(12-25)19-23-24(3)20(27)26(19)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,21,22)
• InChIKey: YPUHORJNHBUAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.62
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.3437379
• LogD (pH = 7.4): 2.0559688
• Log P: 2.547574
• Molar Refractivity: 106.3501 cm^3
• Polarizability: 39.950363 Å^3
• Polar Surface Area: 67.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.047309
• H Acceptors: 4