N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 339038
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: n1(ncc(c1)C(=O)NC[C@H]1NC[C@H](C1)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H19FN4O2/c1-23-15-5-3-2-4-14(15)21-10-11(7-20-21)16(22)19-9-13-6-12(17)8-18-13/h2-5,7,10,12-13,18H,6,8-9H2,1H3,(H,19,22)/t12-,13-/m0/s1
• InChIKey: YDQPMGSWQLSFPM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1830485
• LogD (pH = 7.4): -0.6632862
• Log P: 0.8202647
• Molar Refractivity: 84.4194 cm^3
• Polarizability: 32.484207 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.73
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5