propan-2-yl 2-chloro-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}benzoate

• ChemBase ID: 541689
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c1(n2c(nn1)CCCC2)C(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)c1nnc2n1CCCC2)C
• InChI: InChI=1S/C17H19ClN4O3/c1-10(2)25-17(24)12-9-11(6-7-13(12)18)19-16(23)15-21-20-14-5-3-4-8-22(14)15/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,23)
• InChIKey: ORUUYQWJGCRBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}benzoate
• Synonyms: isopropyl 2-chloro-5-[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7629201
• LogD (pH = 7.4): 2.762938
• Log P: 2.762971
• Molar Refractivity: 97.0709 cm^3
• Polarizability: 35.445004 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.07
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 5