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

• ChemBase ID: 632765
• Molecular Formular: C26H26N6O2
• Molecular Mass: 454.52364
• Monoisotopic Mass: 454.2117241
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H26N6O2/c33-25(29-20-11-13-31(17-20)16-18-5-2-1-3-6-18)21-15-28-32(24(21)19-8-9-19)26-27-12-10-22(30-26)23-7-4-14-34-23/h1-7,10,12,14-15,19-20H,8-9,11,13,16-17H2,(H,29,33)
• InChIKey: YOXSGYLKGJSZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8608526
• LogD (pH = 7.4): 2.6210873
• Log P: 3.2966287
• Molar Refractivity: 129.7016 cm^3
• Polarizability: 49.937115 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: 3.29
• LOG S: -6.03
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7