2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}benzoic acid

• ChemBase ID: 331053
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(cn(nc1)C)CN(Cc1c(C(=O)O)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O3/c1-18-10-13(9-17-18)11-19(7-8-22-2)12-14-5-3-4-6-15(14)16(20)21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: RIZBVKFSRCOMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3144808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0340084
• LogD (pH = 7.4): -1.1529878
• Log P: -1.0364568
• Molar Refractivity: 96.4164 cm^3
• Polarizability: 32.24404 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.57
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8