5-cyclopropyl-N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 339781
• Molecular Formular: C25H22FN5O2
• Molecular Mass: 443.4728832
• Monoisotopic Mass: 443.17575319
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(F)ccc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C25H22FN5O2/c1-33-22-8-3-2-7-19(22)21-11-12-27-25(30-21)31-23(17-9-10-17)20(15-29-31)24(32)28-14-16-5-4-6-18(26)13-16/h2-8,11-13,15,17H,9-10,14H2,1H3,(H,28,32)
• InChIKey: HDZLGASETWLLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-(3-fluorobenzyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2545595
• LogD (pH = 7.4): 4.254566
• Log P: 4.2545667
• Molar Refractivity: 123.4046 cm^3
• Polarizability: 47.067406 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -7.05
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6