N-{4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide

• ChemBase ID: 667716
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(c(cc(n1)C)N)CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H25N5O3/c1-11-8-15(19)23(22-11)10-16(24)20-12-6-7-13(14(9-12)26-5)21-17(25)18(2,3)4/h6-9H,10,19H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: DGLUXNGJMMTVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{4-[2-(5-amino-3-methylpyrazol-1-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide
• Synonyms: N-(4-{[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]amino}-2-methoxyphenyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.288572
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5618588
• LogD (pH = 7.4): 1.5844014
• Log P: 1.5847018
• Molar Refractivity: 112.8971 cm^3
• Polarizability: 37.458424 Å^3
• Polar Surface Area: 111.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -2.24
• Polar Surface Area: 111.27 Å^2
• Rotatable Bonds: 6