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

• ChemBase ID: 483325
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c1-33-17-22-20(14-27-31(22)25-26-11-9-21(29-25)23-8-5-13-34-23)24(32)28-19-10-12-30(16-19)15-18-6-3-2-4-7-18/h2-9,11,13-14,19H,10,12,15-17H2,1H3,(H,28,32)
• InChIKey: YBIBWMCFNJVFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07432599
• LogD (pH = 7.4): 1.8284836
• Log P: 2.4690762
• Molar Refractivity: 128.8031 cm^3
• Polarizability: 49.59165 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.65
• LOG S: -4.79
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7