3-(3-propyl-1H-pyrazole-5-amido)pyrrolidine-3-carboxylic acid

• ChemBase ID: 624731
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1(C(=O)O)CCNC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1(CNCC1)C(=O)O
• InChI: InChI=1S/C12H18N4O3/c1-2-3-8-6-9(16-15-8)10(17)14-12(11(18)19)4-5-13-7-12/h6,13H,2-5,7H2,1H3,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: CNJIPFXOWDIYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.634567
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.633889
• LogD (pH = 7.4): -2.6355813
• Log P: -2.633588
• Molar Refractivity: 68.8328 cm^3
• Polarizability: 26.034151 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.35
• LOG S: -2.15
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5