N-(oxolan-3-ylmethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 475113
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1c(n[nH]c1NCC1COCC1)c1ncccc1
• Canonical SMILES: C1OCC(C1)CNc1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C13H16N4O/c1-2-5-14-11(3-1)12-7-13(17-16-12)15-8-10-4-6-18-9-10/h1-3,5,7,10H,4,6,8-9H2,(H2,15,16,17)
• InChIKey: HNROGZMLCUHKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-ylmethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: N-(oxolan-3-ylmethyl)-5-(pyridin-2-yl)-2H-pyrazol-3-amine
• Synonyms: 3-(2-pyridinyl)-N-(tetrahydro-3-furanylmethyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0589463
• LogD (pH = 7.4): 1.0595199
• Log P: 1.0595274
• Molar Refractivity: 70.0215 cm^3
• Polarizability: 27.501474 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.28
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4