1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 566663
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(C(=O)N2C(C(=O)O)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H16N4O3/c1-17-6-2-4-11(17)9-8-10(16-15-9)13(19)18-7-3-5-12(18)14(20)21/h2,4,6,8,12H,3,5,7H2,1H3,(H,15,16)(H,20,21)
• InChIKey: YLNPCBPLULTLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.478687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1658196
• LogD (pH = 7.4): -2.5390193
• Log P: 0.8477974
• Molar Refractivity: 76.1628 cm^3
• Polarizability: 29.408106 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.11
• LOG S: -1.67
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3