propan-2-yl 2-chloro-5-(1-ethyl-3-methyl-1H-pyrazole-5-amido)benzoate

• ChemBase ID: 820163
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: c1(n(nc(c1)C)CC)C(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-5-21-15(8-11(4)20-21)16(22)19-12-6-7-14(18)13(9-12)17(23)24-10(2)3/h6-10H,5H2,1-4H3,(H,19,22)
• InChIKey: DATOYYHWABUIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(1-ethyl-3-methyl-1H-pyrazole-5-amido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(2-ethyl-5-methylpyrazole-3-amido)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.523349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.282005
• LogD (pH = 7.4): 3.2820706
• Log P: 3.2820745
• Molar Refractivity: 105.71 cm^3
• Polarizability: 35.156364 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: 3.48
• LOG S: -4.72
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6