[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase ID: 685506
• Molecular Formular: C12H20ClN3O
• Molecular Mass: 257.7597
• Monoisotopic Mass: 257.12948996
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CC1CCOCC1
• InChI: InChI=1S/C12H20ClN3O/c1-9-12(13)11(15-14-9)8-16(2)7-10-3-5-17-6-4-10/h10H,3-8H2,1-2H3,(H,14,15)
• InChIKey: WGQQCVLLCSAHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• IUPAC Traditional name: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• Synonyms: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70283777
• LogD (pH = 7.4): 0.93764335
• Log P: 1.2960294
• Molar Refractivity: 70.8554 cm^3
• Polarizability: 27.035841 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -1.71
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4