2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 473521
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: C(=O)(Nc1n(ncc1)Cc1sccc1)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)17-11-15(22-26-17)16-6-3-9-23(16)19(25)21-18-7-8-20-24(18)12-14-5-4-10-27-14/h4-5,7-8,10-11,13,16H,3,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: AGPCZVKROZQSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: 2-(5-isopropylisoxazol-3-yl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3545089
• LogD (pH = 7.4): 3.3545675
• Log P: 3.354569
• Molar Refractivity: 116.0143 cm^3
• Polarizability: 39.0319 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.74
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5