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

• ChemBase ID: 478834
• Molecular Formular: C21H18FN5O2
• Molecular Mass: 391.3983232
• Monoisotopic Mass: 391.14445306
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(F)cc1)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C21H18FN5O2/c1-13-3-8-19(29-13)18-9-10-23-21(26-18)27-14(2)17(12-25-27)20(28)24-11-15-4-6-16(22)7-5-15/h3-10,12H,11H2,1-2H3,(H,24,28)
• InChIKey: DTDOUDGSDCZMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2482672
• LogD (pH = 7.4): 3.248276
• Log P: 3.2482765
• Molar Refractivity: 107.2886 cm^3
• Polarizability: 40.25221 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.6
• LOG S: -6.7
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5