2-{[3-({1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 680957
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: n1(ncc(c1)C(NC(=O)c1cc(NCC(=O)O)ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(NC(=O)c1cccc(c1)NCC(=O)O)C
• InChI: InChI=1S/C21H22N4O4/c1-14(16-11-23-25(13-16)18-7-4-8-19(10-18)29-2)24-21(28)15-5-3-6-17(9-15)22-12-20(26)27/h3-11,13-14,22H,12H2,1-2H3,(H,24,28)(H,26,27)
• InChIKey: MYYROSBPKYZNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-({1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-({1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: ({3-[({1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2840343
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18566428
• LogD (pH = 7.4): -1.2479637
• Log P: 1.248385
• Molar Refractivity: 110.1678 cm^3
• Polarizability: 41.375736 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.75
• LOG S: -4.42
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 8