3-(4-benzyl-1H-pyrazol-5-yl)-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 448226
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(C(=O)c2[nH]ccc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H22N4O/c25-20(18-9-4-10-21-18)24-11-5-8-16(14-24)19-17(13-22-23-19)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,16,21H,5,8,11-12,14H2,(H,22,23)
• InChIKey: QJONCXNWMXCRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722527
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8217745
• LogD (pH = 7.4): 2.8218932
• Log P: 2.821895
• Molar Refractivity: 99.632 cm^3
• Polarizability: 37.109646 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.25
• LOG S: -2.71
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4