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

• ChemBase ID: 501233
• Molecular Formular: C20H16FN5O2
• Molecular Mass: 377.3717432
• Monoisotopic Mass: 377.128803
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(F)cc1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C20H16FN5O2/c1-13-16(19(27)23-11-14-4-6-15(21)7-5-14)12-24-26(13)20-22-9-8-17(25-20)18-3-2-10-28-18/h2-10,12H,11H2,1H3,(H,23,27)
• InChIKey: HKPLHTRSAGJQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.048706
• LogD (pH = 7.4): 3.0487146
• Log P: 3.048715
• Molar Refractivity: 102.1389 cm^3
• Polarizability: 38.49247 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: 3.1
• LOG S: -6.05
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5