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

• ChemBase ID: 830256
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O2/c1-18(2)24-21(15-28-32(24)26-27-12-10-22(30-26)23-9-6-14-34-23)25(33)29-20-11-13-31(17-20)16-19-7-4-3-5-8-19/h3-10,12,14-15,18,20H,11,13,16-17H2,1-2H3,(H,29,33)
• InChIKey: BEZFYRWDAYLAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3230517
• LogD (pH = 7.4): 3.083492
• Log P: 3.7603548
• Molar Refractivity: 131.5038 cm^3
• Polarizability: 50.667492 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.77
• LOG S: -5.82
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6