[(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase ID: 862148
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1c(cc([nH]1)CN(C(c1c(OC)cccc1)C)C)C1CC1
• Canonical SMILES: COc1ccccc1C(N(Cc1[nH]nc(c1)C1CC1)C)C
• InChI: InChI=1S/C17H23N3O/c1-12(15-6-4-5-7-17(15)21-3)20(2)11-14-10-16(19-18-14)13-8-9-13/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: SLYCGGDHHBKDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC Traditional name: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine
• Synonyms: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.449773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4697119
• LogD (pH = 7.4): 2.8710225
• Log P: 3.033371
• Molar Refractivity: 85.6509 cm^3
• Polarizability: 32.856163 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -3.22
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5