4-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 823891
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(c(n(nc1)CC)C)CNC(=O)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCc1cnn(c1C)CC
• InChI: InChI=1S/C18H25N5O3/c1-4-23-13(2)15(12-21-23)11-20-18(25)22-16-7-5-14(6-8-16)17(24)19-9-10-26-3/h5-8,12H,4,9-11H2,1-3H3,(H,19,24)(H2,20,22,25)
• InChIKey: DVQRAGPAPZZGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 4-({[(1-ethyl-5-methylpyrazol-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)benzamide
• Synonyms: 4-[({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.952405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.83690494
• LogD (pH = 7.4): 0.837126
• Log P: 0.83713
• Molar Refractivity: 112.9273 cm^3
• Polarizability: 37.193462 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.6
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 8