ethyl 2-[4-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)phenyl]acetate

• ChemBase ID: 703841
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1(c(cc(n1)C)CNC(=O)Nc1ccc(CC(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-24-16(22)10-13-5-7-14(8-6-13)19-17(23)18-11-15-9-12(2)20-21(15)3/h5-9H,4,10-11H2,1-3H3,(H2,18,19,23)
• InChIKey: RVBABAHLRSEYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[4-({[(2,5-dimethylpyrazol-3-yl)methyl]carbamoyl}amino)phenyl]acetate
• Synonyms: ethyl {4-[({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}carbonyl)amino]phenyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4443939
• LogD (pH = 7.4): 1.4452305
• Log P: 1.4452415
• Molar Refractivity: 103.3047 cm^3
• Polarizability: 34.417866 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.95
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7