[3-(2-methoxyphenyl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 390704
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: n1c(cc([nH]1)C)CN(CCCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCCN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C16H23N3O/c1-13-11-15(18-17-13)12-19(2)10-6-8-14-7-4-5-9-16(14)20-3/h4-5,7,9,11H,6,8,10,12H2,1-3H3,(H,17,18)
• InChIKey: MRGDYSVLMLNFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyphenyl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: [3-(2-methoxyphenyl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 3-(2-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46949214
• LogD (pH = 7.4): 2.2119718
• Log P: 2.7998915
• Molar Refractivity: 83.3474 cm^3
• Polarizability: 31.674425 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.01
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6