1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 856571
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1CCN(Cc2c(Cn3nccc3)cccc2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H23N5O/c26-20(19-7-3-8-21-19)24-13-11-23(12-14-24)15-17-5-1-2-6-18(17)16-25-10-4-9-22-25/h1-10,21H,11-16H2
• InChIKey: HFFQHBZBVRUENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60431975
• LogD (pH = 7.4): 1.8814111
• Log P: 1.9950494
• Molar Refractivity: 113.7448 cm^3
• Polarizability: 38.630455 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.22
• LOG S: -2.87
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5