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

• ChemBase ID: 527633
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6O3/c1-36-19-25-23(27(35)31-21-13-15-33(18-21)17-20-8-4-3-5-9-20)16-30-34(25)28-29-14-12-24(32-28)22-10-6-7-11-26(22)37-2/h3-12,14,16,21H,13,15,17-19H2,1-2H3,(H,31,35)
• InChIKey: ASIWHGFSNWHPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132405
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8564077
• LogD (pH = 7.4): 2.6105654
• Log P: 3.2511582
• Molar Refractivity: 142.8754 cm^3
• Polarizability: 55.23585 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.74
• LOG S: -5.05
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7