ethyl 4-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 384587
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(c(CN(Cc2ccc(F)cc2)Cc2ccncc2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H21FN4O2/c1-2-27-20(26)19-17(11-23-24-19)14-25(13-16-7-9-22-10-8-16)12-15-3-5-18(21)6-4-15/h3-11H,2,12-14H2,1H3,(H,23,24)
• InChIKey: QSLINHAAINIXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.306661
• LogD (pH = 7.4): 3.1072006
• Log P: 3.1389375
• Molar Refractivity: 101.9747 cm^3
• Polarizability: 38.410156 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -2.19
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9