N-[3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase ID: 412254
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1c(cc([nH]1)CNC(=O)Nc1cc(NC(=O)COC)ccc1)C(C)(C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2,3)15-9-14(22-23-15)10-19-17(25)21-13-7-5-6-12(8-13)20-16(24)11-26-4/h5-9H,10-11H2,1-4H3,(H,20,24)(H,22,23)(H2,19,21,25)
• InChIKey: SLANNBMWFDOKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• Synonyms: N-{3-[({[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.644362
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.0436773
• LogD (pH = 7.4): 2.044231
• Log P: 2.0442405
• Molar Refractivity: 102.2822 cm^3
• Polarizability: 37.47071 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.93
• LOG S: -3.47
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 7