ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 406820
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n(ncc1C(=O)OCC)c1c(c(ccc1)C)C)CN1CC(O)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)O)c1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-26-20(25)17-11-21-23(18-9-5-7-14(2)15(18)3)19(17)13-22-10-6-8-16(24)12-22/h5,7,9,11,16,24H,4,6,8,10,12-13H2,1-3H3
• InChIKey: BFWJFGAOSOIHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxypiperidin-1-yl)methyl]pyrazole-4-carboxylate
• Synonyms: ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9127511
• LogD (pH = 7.4): 3.0132
• Log P: 3.0830524
• Molar Refractivity: 103.1997 cm^3
• Polarizability: 39.663696 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.8
• LOG S: -3.84
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4