4-(1H-pyrazol-1-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 340426
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2n(c3nccs3)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccn1c1nccs1)n1cccn1
• InChI: InChI=1S/C17H19N5O2S/c23-15(24)17(22-9-2-6-19-22)4-10-20(11-5-17)13-14-3-1-8-21(14)16-18-7-12-25-16/h1-3,6-9,12H,4-5,10-11,13H2,(H,23,24)
• InChIKey: MGPYAOOFVFOBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9096665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6444664
• LogD (pH = 7.4): -0.6752943
• Log P: -0.6393536
• Molar Refractivity: 115.4611 cm^3
• Polarizability: 36.063385 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -5.73
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5