[(2-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 836562
• Molecular Formular: C21H23ClFN3O2
• Molecular Mass: 403.8776232
• Monoisotopic Mass: 403.14628289
• SMILES: n1(c(c(cn1)C(NCc1c(cc(c(c1)OC)OC)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)c(cc1OC)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-20(27-3)21(28-4)10-19(15)22)18-12-25-26(14(18)2)17-7-5-6-16(23)9-17/h5-10,12-13,24H,11H2,1-4H3
• InChIKey: UVPMYYAWRMIFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: [(2-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• Synonyms: (2-chloro-4,5-dimethoxybenzyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1499202
• LogD (pH = 7.4): 3.8569672
• Log P: 4.3894267
• Molar Refractivity: 109.7964 cm^3
• Polarizability: 42.368546 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -5.14
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5