3-chloro-5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}pyridine

• ChemBase ID: 513167
• Molecular Formular: C13H14ClN5O
• Molecular Mass: 291.73616
• Monoisotopic Mass: 291.08868777
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(Cl)cnc1)C2)C
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C13H14ClN5O/c1-8-6-18(7-12-17-16-9(2)19(8)12)13(20)10-3-11(14)5-15-4-10/h3-5,8H,6-7H2,1-2H3
• InChIKey: KOAAFSGODSCYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}pyridine
• IUPAC Traditional name: 3-chloro-5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}pyridine
• Synonyms: 7-[(5-chloropyridin-3-yl)carbonyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.032426596
• LogD (pH = 7.4): -0.03188762
• Log P: -0.031880744
• Molar Refractivity: 76.4755 cm^3
• Polarizability: 28.160116 Å^3
• Polar Surface Area: 63.91 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: -0.34
• LOG S: -2.35
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1