propan-2-yl 4-chloro-3-[2-(4-chloro-1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 829115
• Molecular Formular: C15H15Cl2N3O3
• Molecular Mass: 356.2039
• Monoisotopic Mass: 355.04904672
• SMILES: n1(ncc(c1)Cl)CC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)Cn1ncc(c1)Cl)Cl)C
• InChI: InChI=1S/C15H15Cl2N3O3/c1-9(2)23-15(22)10-3-4-12(17)13(5-10)19-14(21)8-20-7-11(16)6-18-20/h3-7,9H,8H2,1-2H3,(H,19,21)
• InChIKey: CKOLMDRCMUBZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-[2-(4-chloro-1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-[2-(4-chloropyrazol-1-yl)acetamido]benzoate
• Synonyms: isopropyl 4-chloro-3-{[(4-chloro-1H-pyrazol-1-yl)acetyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8679695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.298328
• LogD (pH = 7.4): 3.2983263
• Log P: 3.2983403
• Molar Refractivity: 100.1256 cm^3
• Polarizability: 33.62231 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.68
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6