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

• ChemBase ID: 719457
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H23N5O2/c26-19-7-2-1-6-16(19)17-13-18(23-22-17)20(27)25-10-4-3-5-15(25)8-11-24-12-9-21-14-24/h1-2,6-7,9,12-15,26H,3-5,8,10-11H2,(H,22,23)
• InChIKey: WHXRWLVIZXASCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.805336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5689036
• LogD (pH = 7.4): 2.0165792
• Log P: 2.1019535
• Molar Refractivity: 103.8579 cm^3
• Polarizability: 40.10173 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: 0.03
• LOG S: -2.62
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5