2-(2-chloro-6-methoxyphenyl)-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

• ChemBase ID: 838033
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(C(C(=O)O)N(CCc2cn(nc2)C)C)c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N(CCc1cnn(c1)C)C)C(=O)O)Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-19(8-7-11-9-18-20(2)10-11)15(16(21)22)14-12(17)5-4-6-13(14)23-3/h4-6,9-10,15H,7-8H2,1-3H3,(H,21,22)
• InChIKey: MHLWVLIFRLHQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methoxyphenyl)-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: (2-chloro-6-methoxyphenyl)({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino})acetic acid
• Synonyms: (2-chloro-6-methoxyphenyl){methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8439882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22708946
• LogD (pH = 7.4): -0.3036292
• Log P: -0.22650844
• Molar Refractivity: 99.9696 cm^3
• Polarizability: 34.091213 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -5.98
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7