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

• ChemBase ID: 678595
• Molecular Formular: C11H11ClN6S
• Molecular Mass: 294.76324
• Monoisotopic Mass: 294.04544306
• SMILES: c12c(c(cc(n1)NCCSc1ncn[nH]1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCCSc2ncn[nH]2)nc2c1cc[nH]2
• InChI: InChI=1S/C11H11ClN6S/c12-8-5-9(17-10-7(8)1-2-14-10)13-3-4-19-11-15-6-16-18-11/h1-2,5-6H,3-4H2,(H2,13,14,17)(H,15,16,18)
• InChIKey: LFSJYCZGRBIISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.40863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2805567
• LogD (pH = 7.4): 2.0771666
• Log P: 2.3652446
• Molar Refractivity: 79.6382 cm^3
• Polarizability: 29.297882 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.55
• LOG S: -3.53
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5