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

• ChemBase ID: 823762
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1(nccc1)CCN(Cc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C(=O)O)CCn1cccn1
• InChI: InChI=1S/C15H19N3O2/c1-2-17(10-11-18-9-5-8-16-18)12-13-6-3-4-7-14(13)15(19)20/h3-9H,2,10-12H2,1H3,(H,19,20)
• InChIKey: MMNJFBBYMFLGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2890446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57255274
• LogD (pH = 7.4): -0.5828696
• Log P: -0.5713842
• Molar Refractivity: 89.5979 cm^3
• Polarizability: 29.704105 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.36
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7