N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 582741
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-24-18-8-6-14(7-9-18)20-16(12-22-23-20)11-21-17-10-15-4-2-3-5-19(15)25-13-17/h2-9,12,17,21H,10-11,13H2,1H3,(H,22,23)
• InChIKey: ZGLGXEOBPJFJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.529707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35540035
• LogD (pH = 7.4): 1.708962
• Log P: 3.4548883
• Molar Refractivity: 97.7528 cm^3
• Polarizability: 38.981792 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -3.17
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 4