methyl (2S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 511579
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)C[C@H](C2)O)n(nc(c1)C(C)C)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(nn1CC)C(C)C)O
• InChI: InChI=1S/C15H23N3O4/c1-5-18-12(7-11(16-18)9(2)3)14(20)17-8-10(19)6-13(17)15(21)22-4/h7,9-10,13,19H,5-6,8H2,1-4H3/t10-,13+/m1/s1
• InChIKey: ZCQIPHGQSVOLMK-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44466576
• LogD (pH = 7.4): 0.4447323
• Log P: 0.44473317
• Molar Refractivity: 91.7101 cm^3
• Polarizability: 30.819273 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.1
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5