4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 357313
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(c(n[nH]c1)C(=O)O)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-2-14(8-5-18-6-9(8)15)4-7-3-12-13-10(7)11(16)17/h3,8-9,15H,2,4-6H2,1H3,(H,12,13)(H,16,17)/t8-,9-/m0/s1
• InChIKey: OIZVIWKVACQXCB-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8881247
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8973353
• LogD (pH = 7.4): -3.0477118
• Log P: -2.897522
• Molar Refractivity: 64.6281 cm^3
• Polarizability: 24.587608 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.71
• LOG S: -0.46
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 5