N-[1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 864758
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1[nH]cc(c1)CCCC(=O)NC(c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(NC(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C16H21N3O2/c1-12(14-6-4-7-15(9-14)21-2)19-16(20)8-3-5-13-10-17-18-11-13/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: TVWWOOHTMVLDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.204282
• LogD (pH = 7.4): 2.204424
• Log P: 2.2044258
• Molar Refractivity: 82.4685 cm^3
• Polarizability: 31.499819 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: 1.73
• LOG S: -2.77
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7