N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 406027
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN(C2CC2)Cc2cnn(c2)C)c(cc1OC)F
• InChI: InChI=1S/C17H22FN3O2/c1-20-9-12(8-19-20)10-21(14-4-5-14)11-13-6-16(22-2)17(23-3)7-15(13)18/h6-9,14H,4-5,10-11H2,1-3H3
• InChIKey: HXKRAORWJLTUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-(2-fluoro-4,5-dimethoxybenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1852801
• LogD (pH = 7.4): 2.289355
• Log P: 2.3598998
• Molar Refractivity: 98.4707 cm^3
• Polarizability: 33.20148 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7