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

• ChemBase ID: 544229
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(N(C)C)ccc1)C2)C
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H21N5O/c1-11-9-20(10-15-18-17-12(2)21(11)15)16(22)13-6-5-7-14(8-13)19(3)4/h5-8,11H,9-10H2,1-4H3
• InChIKey: AZTZUBQAZYWUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-N,N-dimethylaniline
• IUPAC Traditional name: 3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-N,N-dimethylaniline
• Synonyms: 3-[(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)carbonyl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6820845
• LogD (pH = 7.4): 0.6896931
• Log P: 0.68979084
• Molar Refractivity: 88.2562 cm^3
• Polarizability: 31.918251 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.01
• LOG S: -2.69
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2