N,N-diethyl-4-(1H-pyrazol-3-yl)aniline

• ChemBase ID: 492637
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c(cc[nH]1)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)c1cc[nH]n1)CC
• InChI: InChI=1S/C13H17N3/c1-3-16(4-2)12-7-5-11(6-8-12)13-9-10-14-15-13/h5-10H,3-4H2,1-2H3,(H,14,15)
• InChIKey: DQCDVNXTWCKGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-(1H-pyrazol-3-yl)aniline
• IUPAC Traditional name: N,N-diethyl-4-(1H-pyrazol-3-yl)aniline
• Synonyms: N,N-diethyl-4-(1H-pyrazol-3-yl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0187051
• LogD (pH = 7.4): 3.1305358
• Log P: 3.1321652
• Molar Refractivity: 68.4354 cm^3
• Polarizability: 26.650223 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.67
• LOG S: -3.9
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4