N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[(4-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 392386
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(n(nc(c1)C)C)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1cc(nn1C)C
• InChI: InChI=1S/C18H25N3O/c1-4-22-18-9-5-15(6-10-18)12-21(16-7-8-16)13-17-11-14(2)19-20(17)3/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3
• InChIKey: IRXHJWIRGVCAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[(4-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-[(4-ethoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-(4-ethoxybenzyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.817948
• LogD (pH = 7.4): 2.444124
• Log P: 2.7830484
• Molar Refractivity: 101.0087 cm^3
• Polarizability: 34.61912 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: 2.93
• LOG S: -2.88
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7