4-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase ID: 351310
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H23N5O2/c26-17-7-5-15(6-8-17)18-14-19(23-22-18)20(27)25-12-2-1-4-16(25)9-13-24-11-3-10-21-24/h3,5-8,10-11,14,16,26H,1-2,4,9,12-13H2,(H,22,23)
• InChIKey: DQPYCUQQDJHGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• Synonyms: 4-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.133489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4243505
• LogD (pH = 7.4): 2.4167514
• Log P: 2.4246075
• Molar Refractivity: 114.9098 cm^3
• Polarizability: 40.088417 Å^3
• Polar Surface Area: 87.04 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: 0.67
• LOG S: -1.86
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5