1-[1-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 644183
• Molecular Formular: C19H23ClN6O
• Molecular Mass: 386.87852
• Monoisotopic Mass: 386.16218707
• SMILES: n1nc(cn1C1CCN(Cc2n(c3ncc(cc3)Cl)ccc2)CC1)C(O)C
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C19H23ClN6O/c1-14(27)18-13-26(23-22-18)16-6-9-24(10-7-16)12-17-3-2-8-25(17)19-5-4-15(20)11-21-19/h2-5,8,11,13-14,16,27H,6-7,9-10,12H2,1H3
• InChIKey: MJDYVLJPRQRMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-[1-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06522332
• LogD (pH = 7.4): 1.7078388
• Log P: 2.516745
• Molar Refractivity: 126.761 cm^3
• Polarizability: 40.21649 Å^3
• Polar Surface Area: 72.0 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: 1.06
• LOG S: -1.92
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5