1-[2-(dimethylamino)ethyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 707651
• Molecular Formular: C19H31N7O
• Molecular Mass: 373.49574
• Monoisotopic Mass: 373.25900865
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2nc(cnc2C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H31N7O/c1-6-25-18(22-26(19(25)27)11-10-23(4)5)16-8-7-9-24(13-16)17-15(3)20-12-14(2)21-17/h12,16H,6-11,13H2,1-5H3
• InChIKey: RTCZBFJAETXZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-1,2,4-triazol-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2902237
• LogD (pH = 7.4): 0.4786693
• Log P: 1.2184527
• Molar Refractivity: 106.9802 cm^3
• Polarizability: 40.298912 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.16
• LOG S: -3.37
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6