N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)butanamide

• ChemBase ID: 435571
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N3O2/c1-12-16(13(2)20-19-12)11-18-17(21)6-4-5-14-7-9-15(22-3)10-8-14/h7-10H,4-6,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: AFYVPIHNMZUVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1159546
• LogD (pH = 7.4): 2.1187465
• Log P: 2.1187823
• Molar Refractivity: 87.7909 cm^3
• Polarizability: 33.182766 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: 2.3
• LOG S: -3.36
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7