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

• ChemBase ID: 782894
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(c(N3CCCC3)cc1)Cl)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H22ClN5O/c1-12-10-23(11-17-21-20-13(2)24(12)17)18(25)14-5-6-16(15(19)9-14)22-7-3-4-8-22/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
• InChIKey: CYBNFNIEOUADEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)pyrrolidine
• IUPAC Traditional name: 1-(2-chloro-4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)pyrrolidine
• Synonyms: 7-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-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): 1.6991583
• LogD (pH = 7.4): 1.699627
• Log P: 1.699633
• Molar Refractivity: 100.602 cm^3
• Polarizability: 36.771755 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: 1.44
• LOG S: -3.05
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2