3-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 644261
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O/c1-2-5-15-11-16(20-19-15)17(21)18-14-9-8-12-6-3-4-7-13(12)10-14/h3-4,6-7,11,14H,2,5,8-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: ZEGSJNOHJLGUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-propyl-N-(1,2,3,4-tetrahydro-2-naphthalenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.794392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.105433
• LogD (pH = 7.4): 3.103874
• Log P: 3.1055806
• Molar Refractivity: 84.3658 cm^3
• Polarizability: 31.647745 Å^3
• Polar Surface Area: 57.78 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: 2.78
• LOG S: -3.64
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4