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

• ChemBase ID: 856302
• Molecular Formular: C28H29FN6O
• Molecular Mass: 484.5678632
• Monoisotopic Mass: 484.2386878
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C28H29FN6O/c1-19(2)26-23(27(36)32-21-13-15-34(18-21)17-20-8-4-3-5-9-20)16-31-35(26)28-30-14-12-25(33-28)22-10-6-7-11-24(22)29/h3-12,14,16,19,21H,13,15,17-18H2,1-2H3,(H,32,36)
• InChIKey: ISYZDPJTCIGUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4055066
• LogD (pH = 7.4): 4.165947
• Log P: 4.84281
• Molar Refractivity: 139.3293 cm^3
• Polarizability: 53.444183 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: 4.53
• LOG S: -6.39
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6