ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase ID: 634395
• Molecular Formular: C21H25FN6O2
• Molecular Mass: 412.4606032
• Monoisotopic Mass: 412.20230229
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OCC)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)c1nncn1C)c1cccc(c1)F
• InChI: InChI=1S/C21H25FN6O2/c1-3-30-21(29)18-11-24-28(17-8-4-7-16(22)10-17)19(18)13-27-9-5-6-15(12-27)20-25-23-14-26(20)2/h4,7-8,10-11,14-15H,3,5-6,9,12-13H2,1-2H3
• InChIKey: GIMIFIZJQRJCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrazole-4-carboxylate
• Synonyms: ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5391261
• LogD (pH = 7.4): 1.9499629
• Log P: 2.1168778
• Molar Refractivity: 113.9808 cm^3
• Polarizability: 42.419853 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.21
• LOG S: -4.87
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5