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

• ChemBase ID: 444478
• Molecular Formular: C26H25FN6O
• Molecular Mass: 456.5147032
• Monoisotopic Mass: 456.20738767
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H25FN6O/c1-18-22(25(34)30-20-12-14-32(17-20)16-19-7-3-2-4-8-19)15-29-33(18)26-28-13-11-24(31-26)21-9-5-6-10-23(21)27/h2-11,13,15,20H,12,14,16-17H2,1H3,(H,30,34)
• InChIKey: PAOSTQDMHXZCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5103185
• LogD (pH = 7.4): 3.271772
• Log P: 3.9553149
• Molar Refractivity: 130.3337 cm^3
• Polarizability: 49.760582 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: 3.9
• LOG S: -5.88
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6