N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 855116
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C22H33N3O/c1-7-26-21-11-9-8-10-18(21)14-24(19-12-13-19)15-20-16(2)23-25(17(20)3)22(4,5)6/h8-11,19H,7,12-15H2,1-6H3
• InChIKey: NJOSMKWGIFXKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.201381
• LogD (pH = 7.4): 3.8050313
• Log P: 4.116568
• Molar Refractivity: 120.0865 cm^3
• Polarizability: 41.916855 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -4.49
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8