2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)propan-1-ol

• ChemBase ID: 734133
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(CO)C
• Canonical SMILES: OCC(NCc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C14H19N3O2/c1-10(9-18)15-7-12-8-16-17-14(12)11-3-5-13(19-2)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3,(H,16,17)
• InChIKey: IGFYNJGWZRIFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)propan-1-ol
• IUPAC Traditional name: 2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)propan-1-ol
• Synonyms: 2-({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432208
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6540655
• LogD (pH = 7.4): -0.28244781
• Log P: 1.437656
• Molar Refractivity: 74.9319 cm^3
• Polarizability: 30.115934 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.16
• LOG S: -1.08
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 6