[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 455791
• Molecular Formular: C15H21ClN4
• Molecular Mass: 292.80704
• Monoisotopic Mass: 292.14547437
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(c1ccncc1)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(c1ccncc1)C)C)Cl)C
• InChI: InChI=1S/C15H21ClN4/c1-5-14-13(15(16)20(4)18-14)10-19(3)11(2)12-6-8-17-9-7-12/h6-9,11H,5,10H2,1-4H3
• InChIKey: VKIBPTMYSCQQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• Synonyms: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1280446
• LogD (pH = 7.4): 2.326008
• Log P: 2.4168396
• Molar Refractivity: 94.4029 cm^3
• Polarizability: 31.982344 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -1.2
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5