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

• ChemBase ID: 396893
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-18-6-2-1-5-15(18)16-13-17(24-23-16)20(27)25-11-8-14(9-12-25)22-19-7-3-4-10-21-19/h1-7,10,13-14,26H,8-9,11-12H2,(H,21,22)(H,23,24)
• InChIKey: FUEKSCYKADJYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.805945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.89539224
• LogD (pH = 7.4): 1.8052548
• Log P: 1.8843794
• Molar Refractivity: 105.1112 cm^3
• Polarizability: 39.84683 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.33
• LOG S: -2.86
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4