N-[(2-fluorophenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 430434
• Molecular Formular: C23H20FN5O2
• Molecular Mass: 417.4356032
• Monoisotopic Mass: 417.16010313
• SMILES: n1(c(c(cn1)C(=O)NCc1c(F)cccc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H20FN5O2/c1-15-18(22(30)26-13-16-7-3-5-9-19(16)24)14-27-29(15)23-25-12-11-20(28-23)17-8-4-6-10-21(17)31-2/h3-12,14H,13H2,1-2H3,(H,26,30)
• InChIKey: BUPMYDGRUCDISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: N-(2-fluorobenzyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.830788
• LogD (pH = 7.4): 3.8307967
• Log P: 3.8307972
• Molar Refractivity: 116.2112 cm^3
• Polarizability: 44.114597 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.463019

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -6.19
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5