{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 339745
• Molecular Formular: C20H19N3
• Molecular Mass: 301.38496
• Monoisotopic Mass: 301.15789762
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1cccc2c1cccc2)CC#C
• InChI: InChI=1S/C20H19N3/c1-3-12-23(13-4-2)15-17-14-21-22-20(17)19-11-7-9-16-8-5-6-10-18(16)19/h1,4-11,14H,2,12-13,15H2,(H,21,22)
• InChIKey: ZYWJWFUXFLMRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• Synonyms: N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1054573
• LogD (pH = 7.4): 3.7828774
• Log P: 4.2007117
• Molar Refractivity: 96.2454 cm^3
• Polarizability: 38.8966 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.42
• LOG S: -2.91
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7