3-[1-(propan-2-yl)-1H-pyrazole-4-amido]pyrrolidine-3-carboxylic acid

• ChemBase ID: 433542
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1(C(=O)O)CCNC1
• Canonical SMILES: OC(=O)C1(CNCC1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C12H18N4O3/c1-8(2)16-6-9(5-14-16)10(17)15-12(11(18)19)3-4-13-7-12/h5-6,8,13H,3-4,7H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: HKOXYDKSOFHZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6040506
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9332125
• LogD (pH = 7.4): -2.9332345
• Log P: -2.9329102
• Molar Refractivity: 79.5193 cm^3
• Polarizability: 26.032192 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.19
• LOG S: -2.29
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4