N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 773659
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H22N4O2/c1-3-12-22-19-7-5-4-6-18(19)21(26)23-13-16-14-24-25-20(16)15-8-10-17(27-2)11-9-15/h3-11,14,22H,1,12-13H2,2H3,(H,23,26)(H,24,25)
• InChIKey: VSUWYTIKNKVWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440786
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8049545
• LogD (pH = 7.4): 3.8056428
• Log P: 3.8056517
• Molar Refractivity: 108.917 cm^3
• Polarizability: 41.30068 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.78
• LOG S: -5.07
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8