[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase ID: 322920
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CCOc1cc(CN(Cc2n[nH]cc2)C)c(cc1OC)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-4-21-15-7-11(13(16)8-14(15)20-3)9-19(2)10-12-5-6-17-18-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
• InChIKey: SULFCOZWETZDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC Traditional name: [(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• Synonyms: (2-chloro-5-ethoxy-4-methoxybenzyl)methyl(1H-pyrazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2234051
• LogD (pH = 7.4): 2.6605544
• Log P: 2.6702816
• Molar Refractivity: 84.8583 cm^3
• Polarizability: 32.530132 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.12
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7