1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 455463
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C)C)C
• InChI: InChI=1S/C21H24FN5O/c1-13(2)12-26(5)20(28)18-11-24-27(15(18)4)21-23-10-14(3)19(25-21)16-6-8-17(22)9-7-16/h6-11,13H,12H2,1-5H3
• InChIKey: SUGRVOLKAFVNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• Synonyms: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-isobutyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2453866
• LogD (pH = 7.4): 4.2453957
• Log P: 4.245396
• Molar Refractivity: 108.8175 cm^3
• Polarizability: 41.12562 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -5.29
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4