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

• ChemBase ID: 496401
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H23N5O2/c26-19-5-2-1-4-16(19)17-14-18(23-22-17)20(27)24-11-6-15(7-12-24)8-13-25-10-3-9-21-25/h1-5,9-10,14-15,26H,6-8,11-13H2,(H,22,23)
• InChIKey: KGXCCRZONLFFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2895336
• LogD (pH = 7.4): 2.273251
• Log P: 2.289892
• Molar Refractivity: 115.1602 cm^3
• Polarizability: 40.015865 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: 0.11
• LOG S: -2.69
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5