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

• ChemBase ID: 834544
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1c(n[nH]c1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C16H21N3O4/c1-10-11(7-17-18-10)8-19(2)9-14-13(16(20)21)5-12(22-3)6-15(14)23-4/h5-7H,8-9H2,1-4H3,(H,17,18)(H,20,21)
• InChIKey: AJVBIGZKTOQCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.92547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.295653
• LogD (pH = 7.4): -1.5752431
• Log P: -1.2936602
• Molar Refractivity: 87.6748 cm^3
• Polarizability: 32.92877 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 7