N-(2-propoxypropyl)-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 671192
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c2cc(C(=O)NCC(OCCC)C)ccc2)c[nH]nc1
• Canonical SMILES: CCCOC(CNC(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C16H21N3O2/c1-3-7-21-12(2)9-17-16(20)14-6-4-5-13(8-14)15-10-18-19-11-15/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: JYOKACWSMGYGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-propoxypropyl)-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-(2-propoxypropyl)-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-(2-propoxypropyl)-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2478185
• LogD (pH = 7.4): 2.2479002
• Log P: 2.2479014
• Molar Refractivity: 83.5916 cm^3
• Polarizability: 32.660004 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: 2.34
• LOG S: -3.29
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7