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

• ChemBase ID: 411752
• Molecular Formular: C12H13ClN6
• Molecular Mass: 276.72482
• Monoisotopic Mass: 276.08902213
• SMILES: c12c(c(cc(n1)NCCCn1cnnc1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCCCn2cnnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C12H13ClN6/c13-10-6-11(18-12-9(10)2-4-15-12)14-3-1-5-19-7-16-17-8-19/h2,4,6-8H,1,3,5H2,(H2,14,15,18)
• InChIKey: ULOGIFZUNQMGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81850135
• LogD (pH = 7.4): 0.89838755
• Log P: 0.89951277
• Molar Refractivity: 77.2744 cm^3
• Polarizability: 27.988459 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.69
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5