[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 858244
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: c1(c(n(nc1C)CC)C)CN(CCc1ccncc1)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CCc1ccncc1)C)C
• InChI: InChI=1S/C16H24N4/c1-5-20-14(3)16(13(2)18-20)12-19(4)11-8-15-6-9-17-10-7-15/h6-7,9-10H,5,8,11-12H2,1-4H3
• InChIKey: BJCQOGRVBSGXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3069416
• LogD (pH = 7.4): 0.5959294
• Log P: 1.825704
• Molar Refractivity: 95.2046 cm^3
• Polarizability: 31.778242 Å^3
• Polar Surface Area: 33.95 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: 1.99
• LOG S: -0.58
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6