1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 613530
• Molecular Formular: C23H27FN6O3
• Molecular Mass: 454.4972832
• Monoisotopic Mass: 454.21286697
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H27FN6O3/c1-32-16-21-18(22(31)25-8-4-10-29-11-13-33-14-12-29)15-27-30(21)23-26-9-7-20(28-23)17-5-2-3-6-19(17)24/h2-3,5-7,9,15H,4,8,10-14,16H2,1H3,(H,25,31)
• InChIKey: ZNSKPKKKBCXCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041667
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2977348
• LogD (pH = 7.4): 1.5987302
• Log P: 1.7203157
• Molar Refractivity: 123.3893 cm^3
• Polarizability: 47.18164 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.87
• LOG S: -3.62
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8