2-{2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-amine

• ChemBase ID: 424540
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1c(c2cc(c3c(CCN)cccc3)ccc2)cc[nH]1
• Canonical SMILES: NCCc1ccccc1c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C17H17N3/c18-10-8-13-4-1-2-7-16(13)14-5-3-6-15(12-14)17-9-11-19-20-17/h1-7,9,11-12H,8,10,18H2,(H,19,20)
• InChIKey: ATLKQULAPWQOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethanamine
• Synonyms: 2-[3'-(1H-pyrazol-3-yl)-2-biphenylyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3642448
• LogD (pH = 7.4): 1.0993053
• Log P: 3.3721604
• Molar Refractivity: 82.8742 cm^3
• Polarizability: 34.387394 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.22
• LOG S: -2.86
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4