N-cyclopropyl-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 349952
• Molecular Formular: C25H33FN4O3
• Molecular Mass: 456.5529232
• Monoisotopic Mass: 456.25366916
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H33FN4O3/c1-16-20(17(2)29(3)28-16)15-30(19-6-7-19)24(32)10-12-25(11-9-23(31)27-25)14-18-5-8-21(26)22(13-18)33-4/h5,8,13,19H,6-7,9-12,14-15H2,1-4H3,(H,27,31)
• InChIKey: YSSDZSHHNHXNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• Synonyms: N-cyclopropyl-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9929156
• LogD (pH = 7.4): 1.994961
• Log P: 1.9949875
• Molar Refractivity: 135.4879 cm^3
• Polarizability: 47.286205 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -4.01
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8