3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 625920
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)27-14-19(11-24-27)22(28)26-10-4-5-18(13-26)21-20(12-23-25-21)17-8-6-16(3)7-9-17/h6-9,11-12,14-15,18H,4-5,10,13H2,1-3H3,(H,23,25)
• InChIKey: KGIODUXGBLYSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.092027
• LogD (pH = 7.4): 3.0921042
• Log P: 3.0921054
• Molar Refractivity: 123.5067 cm^3
• Polarizability: 43.01697 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.31
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4