3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-amido]pyrrolidine-3-carboxylic acid

• ChemBase ID: 571068
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1(C(=O)O)CCNC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CNCC1)C(=O)O)C(C)C
• InChI: InChI=1S/C14H22N4O3/c1-4-18-11(7-10(17-18)9(2)3)12(19)16-14(13(20)21)5-6-15-8-14/h7,9,15H,4-6,8H2,1-3H3,(H,16,19)(H,20,21)
• InChIKey: FXEZFIINPOKHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-amido]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-ethyl-5-isopropylpyrazole-3-amido)pyrrolidine-3-carboxylic acid
• Synonyms: 3-{[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8027587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0551724
• LogD (pH = 7.4): -2.0549152
• Log P: -2.0546384
• Molar Refractivity: 88.7709 cm^3
• Polarizability: 29.611414 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -2.81
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5