3-chloro-2-[4-(1H-pyrazol-5-yl)phenyl]pyridine

• ChemBase ID: 352376
• Molecular Formular: C14H10ClN3
• Molecular Mass: 255.7023
• Monoisotopic Mass: 255.05632502
• SMILES: c1([nH]ncc1)c1ccc(c2ncccc2Cl)cc1
• Canonical SMILES: Clc1cccnc1c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C14H10ClN3/c15-12-2-1-8-16-14(12)11-5-3-10(4-6-11)13-7-9-17-18-13/h1-9H,(H,17,18)
• InChIKey: RQNZWXBGUHZZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[4-(1H-pyrazol-5-yl)phenyl]pyridine
• IUPAC Traditional name: 3-chloro-2-[4-(2H-pyrazol-3-yl)phenyl]pyridine
• Synonyms: 3-chloro-2-[4-(1H-pyrazol-5-yl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2627583
• LogD (pH = 7.4): 3.264074
• Log P: 3.2641041
• Molar Refractivity: 72.1712 cm^3
• Polarizability: 30.076265 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.04
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2