5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 705188
• Molecular Formular: C23H26FN5O2
• Molecular Mass: 423.4832432
• Monoisotopic Mass: 423.20705332
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C23H26FN5O2/c1-14(2)13-28(3)22(30)17-12-26-29(21(17)15-5-6-15)23-25-10-9-19(27-23)16-7-8-20(31-4)18(24)11-16/h7-12,14-15H,5-6,13H2,1-4H3
• InChIKey: MHRMFIMKHMJQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isobutyl-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9980657
• LogD (pH = 7.4): 3.9980724
• Log P: 3.9980726
• Molar Refractivity: 117.4329 cm^3
• Polarizability: 44.84468 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -5.4
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5