3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide

• ChemBase ID: 682430
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N3O2/c1-13-16(14(2)21-20-13)10-11-18(22)19-12-6-8-15-7-4-5-9-17(15)23-3/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: LWQPXPZUTNSLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4040167
• LogD (pH = 7.4): 2.4074001
• Log P: 2.4074435
• Molar Refractivity: 92.5459 cm^3
• Polarizability: 35.025787 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.75
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8