4-ethyl-3-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 608837
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cnc(nc2)c2ncccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H21N7O2/c1-2-26-17(23-24-19(26)28)13-6-5-9-25(12-13)18(27)14-10-21-16(22-11-14)15-7-3-4-8-20-15/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,24,28)
• InChIKey: HVROBOVLCZWDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9132721
• LogD (pH = 7.4): 1.9125469
• Log P: 1.9133196
• Molar Refractivity: 112.8714 cm^3
• Polarizability: 38.986633 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.48
• LOG S: -2.01
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 4