1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase ID: 521042
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(C(=O)N2CCN(CC2)CCn2cccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C20H29N5O/c26-20(18-16-21-22-19(18)17-6-2-1-3-7-17)25-14-12-24(13-15-25)11-10-23-8-4-5-9-23/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,21,22)
• InChIKey: IMOZWUZPSJJJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.188383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1994371
• LogD (pH = 7.4): 2.607124
• Log P: 2.7726953
• Molar Refractivity: 104.2055 cm^3
• Polarizability: 39.28403 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: 2.54
• LOG S: -3.96
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5