1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 374404
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(C(=O)N2CC(c3c(c4cc(OC)ccc4)cn[nH]3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-29-17-6-2-4-15(10-17)18-12-23-26-21(18)16-5-3-9-27(13-16)22(28)20-11-19(24-25-20)14-7-8-14/h2,4,6,10-12,14,16H,3,5,7-9,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: IXKMJAYMVDKWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3549387
• LogD (pH = 7.4): 2.3529367
• Log P: 2.3551211
• Molar Refractivity: 112.4135 cm^3
• Polarizability: 43.03599 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -6.25
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4