{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 466920
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H18ClN5O2/c1-9-5-11(23-18-9)7-20(3)8-12-14(17-21(4)15(12)16)13-6-10(2)22-19-13/h5-6H,7-8H2,1-4H3
• InChIKey: GXPLLNDBQUBQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6943581
• LogD (pH = 7.4): 1.7269274
• Log P: 1.7849805
• Molar Refractivity: 99.8175 cm^3
• Polarizability: 33.940212 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -1.55
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 5