2-ethyl-4-[3-(1H-pyrazol-3-yl)phenyl]aniline

• ChemBase ID: 560082
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1c(c2cc(c3cc(c(cc3)N)CC)ccc2)cc[nH]1
• Canonical SMILES: CCc1cc(ccc1N)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C17H17N3/c1-2-12-10-14(6-7-16(12)18)13-4-3-5-15(11-13)17-8-9-19-20-17/h3-11H,2,18H2,1H3,(H,19,20)
• InChIKey: UDZDNGAYNFFJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-[3-(1H-pyrazol-3-yl)phenyl]aniline
• IUPAC Traditional name: 2-ethyl-4-[3-(1H-pyrazol-3-yl)phenyl]aniline
• Synonyms: 3-ethyl-3'-(1H-pyrazol-3-yl)-4-biphenylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812122
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.07657
• LogD (pH = 7.4): 4.0866647
• Log P: 4.086795
• Molar Refractivity: 83.9884 cm^3
• Polarizability: 33.963615 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.98
• LOG S: -4.52
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3