5-(2-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 586659
• Molecular Formular: C20H18FN5O2
• Molecular Mass: 379.3876232
• Monoisotopic Mass: 379.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H18FN5O2/c1-12-5-4-7-15-19(12)24-18(23-15)10-22-20(27)16-9-13(25-26-16)11-28-17-8-3-2-6-14(17)21/h2-9H,10-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: HMGIWQLYPZTDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7330894
• LogD (pH = 7.4): 2.9522862
• Log P: 2.9644206
• Molar Refractivity: 102.4095 cm^3
• Polarizability: 39.265602 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: 1.85
• LOG S: -3.55
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6