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

• ChemBase ID: 505274
• Molecular Formular: C27H27FN6O2
• Molecular Mass: 486.5406832
• Monoisotopic Mass: 486.21795235
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H27FN6O2/c1-36-18-25-22(26(35)31-20-12-14-33(17-20)16-19-7-3-2-4-8-19)15-30-34(25)27-29-13-11-24(32-27)21-9-5-6-10-23(21)28/h2-11,13,15,20H,12,14,16-18H2,1H3,(H,31,35)
• InChIKey: XAWIXYWYVAKXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.156781
• LogD (pH = 7.4): 2.9109385
• Log P: 3.5515313
• Molar Refractivity: 136.6286 cm^3
• Polarizability: 52.36958 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.41
• LOG S: -5.36
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7