N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 545394
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H19FN4O2/c1-23-13-4-2-10(3-5-13)14-7-15(21-20-14)16(22)19-9-12-6-11(17)8-18-12/h2-5,7,11-12,18H,6,8-9H2,1H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1
• InChIKey: SXXIVRBXRSZHBU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.559946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0108109
• LogD (pH = 7.4): -0.49353328
• Log P: 0.6242912
• Molar Refractivity: 84.3868 cm^3
• Polarizability: 33.13963 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -2.86
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5