6-chloro-3-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 623763
• Molecular Formular: C12H7ClN6
• Molecular Mass: 270.67718
• Monoisotopic Mass: 270.04207193
• SMILES: c1(c2n3c(nn2)ccc(c3)Cl)c2n(nc1)cccn2
• Canonical SMILES: Clc1ccc2n(c1)c(nn2)c1cnn2c1nccc2
• InChI: InChI=1S/C12H7ClN6/c13-8-2-3-10-16-17-12(18(10)7-8)9-6-15-19-5-1-4-14-11(9)19/h1-7H
• InChIKey: NVVIURCOQBXLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-chloro-3-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-chloro-3-pyrazolo[1,5-a]pyrimidin-3-yl[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1075784
• LogD (pH = 7.4): 1.1076387
• Log P: 1.1076396
• Molar Refractivity: 93.7746 cm^3
• Polarizability: 26.652473 Å^3
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -2.55
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1