N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 520396
• Molecular Formular: C22H20FN5O2S
• Molecular Mass: 437.4899032
• Monoisotopic Mass: 437.13217413
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccc(F)cc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H20FN5O2S/c1-30-14-19-17(21(29)24-10-8-15-4-6-16(23)7-5-15)13-26-28(19)22-25-11-9-18(27-22)20-3-2-12-31-20/h2-7,9,11-13H,8,10,14H2,1H3,(H,24,29)
• InChIKey: QOSCWURJUCTPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0377655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6504927
• LogD (pH = 7.4): 3.6504934
• Log P: 3.650494
• Molar Refractivity: 117.6878 cm^3
• Polarizability: 44.7373 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -6.58
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7