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

• ChemBase ID: 774532
• Molecular Formular: C24H27FN6O
• Molecular Mass: 434.5091832
• Monoisotopic Mass: 434.22303773
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C24H27FN6O/c1-2-30-13-5-6-17(30)14-27-23(32)19-15-28-31(22(19)16-9-10-16)24-26-12-11-21(29-24)18-7-3-4-8-20(18)25/h3-4,7-8,11-12,15-17H,2,5-6,9-10,13-14H2,1H3,(H,27,32)
• InChIKey: FESXOTOJFWSPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.470345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65754133
• LogD (pH = 7.4): 2.4096391
• Log P: 3.5287817
• Molar Refractivity: 122.3077 cm^3
• Polarizability: 46.80756 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.47
• LOG S: -5.37
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6