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

• ChemBase ID: 676773
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O/c1-13-8-18(22-4)14(2)7-16(13)12-21(17-5-6-17)11-15-9-19-20(3)10-15/h7-10,17H,5-6,11-12H2,1-4H3
• InChIKey: UEPRDTHYOFGCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-(4-methoxy-2,5-dimethylbenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9214158
• LogD (pH = 7.4): 2.6870313
• Log P: 3.4017117
• Molar Refractivity: 101.8735 cm^3
• Polarizability: 34.54412 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -2.94
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6