4-chloro-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 490795
• Molecular Formular: C16H14ClN7
• Molecular Mass: 339.78226
• Monoisotopic Mass: 339.09992116
• SMILES: n1c(n[nH]c1CCNc1nc2c(c(c1)Cl)cc[nH]2)c1cnccc1
• Canonical SMILES: Clc1cc(NCCc2[nH]nc(n2)c2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H14ClN7/c17-12-8-14(22-16-11(12)3-6-20-16)19-7-4-13-21-15(24-23-13)10-2-1-5-18-9-10/h1-3,5-6,8-9H,4,7H2,(H2,19,20,22)(H,21,23,24)
• InChIKey: QVURSUCYWMFSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-chloro-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-chloro-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497411
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7405381
• LogD (pH = 7.4): 2.8240845
• Log P: 2.828657
• Molar Refractivity: 105.007 cm^3
• Polarizability: 35.49774 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.89
• LOG S: -4.15
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 5