1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 831302
• Molecular Formular: C15H17ClN6
• Molecular Mass: 316.78868
• Monoisotopic Mass: 316.12032225
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17ClN6/c1-21-9-18-20-15(21)10-3-6-22(7-4-10)13-8-12(16)11-2-5-17-14(11)19-13/h2,5,8-10H,3-4,6-7H2,1H3,(H,17,19)
• InChIKey: VIANBFXJMIPHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 4-chloro-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0107944
• LogD (pH = 7.4): 2.0651248
• Log P: 2.0658648
• Molar Refractivity: 88.7917 cm^3
• Polarizability: 32.69805 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.8
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2