[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine

• ChemBase ID: 584195
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(Cc1c(C)nn(c1Cl)C)Cc1ccccc1OC
• InChI: InChI=1S/C17H24ClN3O/c1-5-10-21(11-14-8-6-7-9-16(14)22-4)12-15-13(2)19-20(3)17(15)18/h6-9H,5,10-12H2,1-4H3
• InChIKey: HRIPRYBCFNJMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• Synonyms: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8228642
• LogD (pH = 7.4): 3.119109
• Log P: 3.2390604
• Molar Refractivity: 103.2499 cm^3
• Polarizability: 35.399746 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.98
• LOG S: -3.94
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7