N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(naphthalen-2-yl)acetamide

• ChemBase ID: 4598
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: C1CC1c1cc([nH]n1)NC(=O)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Nc1[nH]nc(c1)C1CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
• InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(naphthalen-2-yl)acetamide
• IUPAC Traditional name: N-(5-cyclopropyl-2H-pyrazol-3-yl)-2-(naphthalen-2-yl)acetamide
• Synonyms: N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE

Database IDs

• PubChem SID: 160968030; 99443415
• PubChem CID: 449087

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9132595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.338898
• LogD (pH = 7.4): 3.3394063
• Log P: 3.3394141
• Molar Refractivity: 87.0245 cm^3
• Polarizability: 33.853695 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.65
• Solubility (Water): 6.50e-03 g/l

DETAILS

DrugBank - DB06944

Drug information: experimental