5-chloro-2-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 503867
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(C(=O)NCCc2c[nH]nc2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCCc1c[nH]nc1)Cl
• InChI: InChI=1S/C13H14ClN3O2/c1-19-12-3-2-10(14)6-11(12)13(18)15-5-4-9-7-16-17-8-9/h2-3,6-8H,4-5H2,1H3,(H,15,18)(H,16,17)
• InChIKey: XZOIJGQNXNERQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 5-chloro-2-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: 5-chloro-2-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.615914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8111129
• LogD (pH = 7.4): 1.8112519
• Log P: 1.8112539
• Molar Refractivity: 74.3561 cm^3
• Polarizability: 27.673796 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -2.72
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5