2,4,6-trimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]aniline

• ChemBase ID: 344833
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: c1(c(c(cc(c1N)C)C)c1cc(c2n[nH]cc2)ccc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1c1cccc(c1)c1cc[nH]n1)C)N
• InChI: InChI=1S/C18H19N3/c1-11-9-12(2)18(19)13(3)17(11)15-6-4-5-14(10-15)16-7-8-20-21-16/h4-10H,19H2,1-3H3,(H,20,21)
• InChIKey: VGFNTDRFIFAAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]aniline
• IUPAC Traditional name: 2,4,6-trimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]aniline
• Synonyms: 2,4,6-trimethyl-3'-(1H-pyrazol-3-yl)-3-biphenylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6431556
• LogD (pH = 7.4): 4.668733
• Log P: 4.6690693
• Molar Refractivity: 89.4698 cm^3
• Polarizability: 35.644745 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.85
• LOG S: -4.51
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2