N-[2-(2-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 777656
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N3O2/c1-21-15-7-3-2-6-14(15)9-10-17-16(20)8-4-5-13-11-18-19-12-13/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: PWHCQGHGOQGVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.076368
• LogD (pH = 7.4): 2.07651
• Log P: 2.0765119
• Molar Refractivity: 82.8047 cm^3
• Polarizability: 31.502392 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: 1.76
• LOG S: -2.8
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8