5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-ethoxypyridine

• ChemBase ID: 866279
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H24N4O/c1-4-22-17-6-5-15(10-18-17)11-20-8-7-16(12-20)21-14(3)9-13(2)19-21/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3
• InChIKey: OYUNQGSPHNOLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-ethoxypyridine
• IUPAC Traditional name: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-ethoxypyridine
• Synonyms: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3143915
• LogD (pH = 7.4): 1.4253922
• Log P: 1.9992787
• Molar Refractivity: 99.2693 cm^3
• Polarizability: 33.63931 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.44
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5