5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 456784
• Molecular Formular: C25H23FN6O2
• Molecular Mass: 458.4875232
• Monoisotopic Mass: 458.18665223
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C25H23FN6O2/c1-34-22-7-6-18(13-20(22)26)21-9-12-29-25(31-21)32-23(17-4-5-17)19(15-30-32)24(33)28-11-8-16-3-2-10-27-14-16/h2-3,6-7,9-10,12-15,17H,4-5,8,11H2,1H3,(H,28,33)
• InChIKey: HDJHEXAQCMLVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487319
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2346568
• LogD (pH = 7.4): 3.3242493
• Log P: 3.3255553
• Molar Refractivity: 126.0027 cm^3
• Polarizability: 48.016087 Å^3
• Polar Surface Area: 94.82 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: 2.38
• LOG S: -6.8
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7