(2S)-2-(methoxymethyl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 573938
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: C(=O)(Nc1n(ncc1)Cc1sccc1)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C15H20N4O2S/c1-21-11-12-4-2-8-18(12)15(20)17-14-6-7-16-19(14)10-13-5-3-9-22-13/h3,5-7,9,12H,2,4,8,10-11H2,1H3,(H,17,20)/t12-/m0/s1
• InChIKey: LXKFIZRPFQWKOS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8977981
• LogD (pH = 7.4): 1.8978559
• Log P: 1.8978573
• Molar Refractivity: 97.305 cm^3
• Polarizability: 32.38299 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5