2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile

• ChemBase ID: 402982
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(C#N)cccc2)CCC1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H24N6O/c1-23(2)13-17-21-22-18(24(17)3)15-8-6-10-25(12-15)19(26)16-9-5-4-7-14(16)11-20/h4-5,7,9,15H,6,8,10,12-13H2,1-3H3
• InChIKey: GSCSWNOJEXZTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
• Synonyms: 2-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20232695
• LogD (pH = 7.4): 0.7841394
• Log P: 0.8353264
• Molar Refractivity: 102.6717 cm^3
• Polarizability: 37.815742 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.41
• LOG S: -3.0
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4