3,5-dimethoxy-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)benzoic acid

• ChemBase ID: 333297
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H23N3O4/c1-19(6-5-12-9-18-20(2)10-12)11-15-14(17(21)22)7-13(23-3)8-16(15)24-4/h7-10H,5-6,11H2,1-4H3,(H,21,22)
• InChIKey: MYQSFFOUINBSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)benzoic acid
• Synonyms: 3,5-dimethoxy-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8576474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0323788
• LogD (pH = 7.4): -1.0638479
• Log P: -1.0327495
• Molar Refractivity: 103.0543 cm^3
• Polarizability: 34.69013 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -3.2
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8