benzyl 3-[1-(propan-2-yl)-1H-pyrazole-4-amido]pyrrolidine-1-carboxylate

• ChemBase ID: 333027
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1cnn(c1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-14(2)23-11-16(10-20-23)18(24)21-17-8-9-22(12-17)19(25)26-13-15-6-4-3-5-7-15/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: WRJYKDOKPAXMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-[1-(propan-2-yl)-1H-pyrazole-4-amido]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(1-isopropylpyrazole-4-amido)pyrrolidine-1-carboxylate
• Synonyms: benzyl 3-{[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.786298
• LogD (pH = 7.4): 1.7863097
• Log P: 1.7863102
• Molar Refractivity: 109.197 cm^3
• Polarizability: 37.255444 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.22
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6