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

• ChemBase ID: 428023
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H30N6O/c1-4-24-18(21-25(19(24)26)12-11-22(2)3)17-8-6-10-23(15-17)14-16-7-5-9-20-13-16/h5,7,9,13,17H,4,6,8,10-12,14-15H2,1-3H3
• InChIKey: ZUZNSKWQRKKMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.131248
• LogD (pH = 7.4): 0.29242137
• Log P: 1.4122802
• Molar Refractivity: 103.7547 cm^3
• Polarizability: 39.875153 Å^3
• Polar Surface Area: 55.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.7
• LOG S: -1.23
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 7