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

• ChemBase ID: 777194
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(cn(nc1)C)CN(Cc1c(C(=O)O)cccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-12(2)19(10-13-8-17-18(3)9-13)11-14-6-4-5-7-15(14)16(20)21/h4-9,12H,10-11H2,1-3H3,(H,20,21)
• InChIKey: GJHFGOQPEBCFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.289077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23129871
• LogD (pH = 7.4): -0.25372693
• Log P: -0.2304897
• Molar Refractivity: 94.5403 cm^3
• Polarizability: 31.540628 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6