4-ethyl-1-methyl-3-(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 562786
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CN(Cc2ncccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-18(21-23(3)19(25)27)15-8-11-24(12-9-15)17(26)14-22(2)13-16-7-5-6-10-20-16/h5-7,10,15H,4,8-9,11-14H2,1-3H3
• InChIKey: MLXNNIQUKVNDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11089259
• LogD (pH = 7.4): 0.42391708
• Log P: 0.4375929
• Molar Refractivity: 103.0676 cm^3
• Polarizability: 39.57671 Å^3
• Polar Surface Area: 72.35 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: -0.91
• LOG S: -1.15
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6