3-(2-fluorophenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 684786
• Molecular Formular: C20H18FN5O2
• Molecular Mass: 379.3876232
• Monoisotopic Mass: 379.14445306
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H18FN5O2/c1-28-12-6-7-15-17(10-12)24-19(23-15)8-9-22-20(27)18-11-16(25-26-18)13-4-2-3-5-14(13)21/h2-7,10-11H,8-9H2,1H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: OBKMFDRWFCARSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.076017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2495291
• LogD (pH = 7.4): 2.5945294
• Log P: 2.610764
• Molar Refractivity: 102.5913 cm^3
• Polarizability: 40.68729 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.85
• LOG S: -4.4
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6