5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 590767
• Molecular Formular: C24H24N6O2
• Molecular Mass: 428.48636
• Monoisotopic Mass: 428.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H24N6O2/c1-16-4-7-21(32-16)20-10-14-27-24(29-20)30-22(18-5-6-18)19(15-28-30)23(31)26-11-2-3-17-8-12-25-13-9-17/h4,7-10,12-15,18H,2-3,5-6,11H2,1H3,(H,26,31)
• InChIKey: QVLCODPLFHDVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.928194
• LogD (pH = 7.4): 3.0431576
• Log P: 3.0449011
• Molar Refractivity: 121.4647 cm^3
• Polarizability: 46.321285 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.61
• LOG S: -7.22
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 8