3,5-dichloro-4-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide

• ChemBase ID: 560459
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(c(c(c1)Cl)C)Cl)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H17Cl2N3O/c1-4-13(14-5-6-18-20(14)3)19-15(21)10-7-11(16)9(2)12(17)8-10/h5-8,13H,4H2,1-3H3,(H,19,21)
• InChIKey: UFNXHTHRZHVZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide
• IUPAC Traditional name: 3,5-dichloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]benzamide
• Synonyms: 3,5-dichloro-4-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7804022
• LogD (pH = 7.4): 3.7805033
• Log P: 3.7805047
• Molar Refractivity: 97.0202 cm^3
• Polarizability: 32.394802 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.94
• LOG S: -4.94
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4