2,3-dichloro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 336732
• Molecular Formular: C15H17Cl2N3O2
• Molecular Mass: 342.22038
• Monoisotopic Mass: 341.06978216
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(c(Cl)ccc1)Cl
• Canonical SMILES: COCCN(C(=O)c1cccc(c1Cl)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C15H17Cl2N3O2/c1-19-9-11(8-18-19)10-20(6-7-22-2)15(21)12-4-3-5-13(16)14(12)17/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: UNFDVGLVMCNWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.584605
• LogD (pH = 7.4): 2.5846841
• Log P: 2.5846853
• Molar Refractivity: 99.0989 cm^3
• Polarizability: 33.242535 Å^3
• Polar Surface Area: 47.36 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: 2.48
• LOG S: -3.81
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6