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

• ChemBase ID: 753726
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-15-6-4-14(5-7-15)16-13-17(22-21-16)19(26)24-11-9-23(10-12-24)18-3-1-2-8-20-18/h1-8,13,25H,9-12H2,(H,21,22)
• InChIKey: XDLSZZAPGOHXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 4-(5-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4728023
• LogD (pH = 7.4): 2.2901816
• Log P: 2.3399587
• Molar Refractivity: 99.945 cm^3
• Polarizability: 37.996925 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.26
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3