(2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine

• ChemBase ID: 5491
• Molecular Formular: C17H16ClN3
• Molecular Mass: 297.78204
• Monoisotopic Mass: 297.10327521
• SMILES: NC[C@H](c1ccc(Cl)cc1)c1ccc(cc1)c1cn[nH]c1
• Canonical SMILES: NC[C@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1
• InChIKey: HWVGILTYGZFGLR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
• Synonyms: (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

Database IDs

• PubChem SID: 160968919; 99444329
• PubChem CID: 15602982

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43855128
• LogD (pH = 7.4): 1.2297236
• Log P: 3.4419062
• Molar Refractivity: 87.4814 cm^3
• Polarizability: 34.707146 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.74
• LOG S: -4.98
• Solubility (Water): 3.14e-03 g/l

DETAILS

DrugBank - DB07858

Drug information: experimental