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

• ChemBase ID: 732921
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(Cn2ncnc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C21H26N6O/c1-15-4-3-5-18(10-15)19-11-23-25-20(19)17-6-8-26(9-7-17)21(28)16(2)12-27-14-22-13-24-27/h3-5,10-11,13-14,16-17H,6-9,12H2,1-2H3,(H,23,25)
• InChIKey: ZJSPIZQIGNQWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.190737
• LogD (pH = 7.4): 2.1910415
• Log P: 2.1910455
• Molar Refractivity: 121.7145 cm^3
• Polarizability: 42.421352 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.98
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5