5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 442246
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-8-17(9-10-17)18-16(21)15-11-13(19-20-15)12-22-14-6-4-3-5-7-14/h3-7,11H,2,8-10,12H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NGGGILDTFBDKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9375255
• LogD (pH = 7.4): 2.9293814
• Log P: 2.9376318
• Molar Refractivity: 85.2762 cm^3
• Polarizability: 32.409573 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.07
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7