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

• ChemBase ID: 533313
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-3-5-18-13-20(25-24-18)22(28)27-10-8-16(9-11-27)21-19(14-23-26-21)17-7-4-6-15(2)12-17/h4,6-7,12-14,16H,3,5,8-11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: KCFDFJUPSXILHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.349754
• LogD (pH = 7.4): 3.3481557
• Log P: 3.3499653
• Molar Refractivity: 112.919 cm^3
• Polarizability: 43.020195 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.45
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5