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

• ChemBase ID: 341768
• Molecular Formular: C27H27FN6O
• Molecular Mass: 470.5412832
• Monoisotopic Mass: 470.22303773
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CCC2)cn1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H27FN6O/c1-19-23(26(35)31-21-10-7-15-33(18-21)17-20-8-3-2-4-9-20)16-30-34(19)27-29-14-13-25(32-27)22-11-5-6-12-24(22)28/h2-6,8-9,11-14,16,21H,7,10,15,17-18H2,1H3,(H,31,35)
• InChIKey: AKKUGVVIHKCSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0849578
• LogD (pH = 7.4): 3.837971
• Log P: 4.472677
• Molar Refractivity: 134.9783 cm^3
• Polarizability: 51.602722 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.46
• LOG S: -6.08
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6