1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 534510
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c(cc3c(n2)CCC3)C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc2CCCc2cc1C(=O)O)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-12-10-20-23(11-12)19(18(26)27)5-7-22(8-6-19)16-14(17(24)25)9-13-3-2-4-15(13)21-16/h9-11H,2-8H2,1H3,(H,24,25)(H,26,27)
• InChIKey: GTWFCKIHQVZLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 2-[4-carboxy-4-(4-methyl-1H-pyrazol-1-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6351414
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7844555
• LogD (pH = 7.4): -3.4260576
• Log P: 0.22934534
• Molar Refractivity: 109.9468 cm^3
• Polarizability: 36.62928 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -2.86
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4