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

• ChemBase ID: 758092
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2n[nH]c3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-2-24-17(21-22-18(24)26)12-7-9-23(10-8-12)16(25)11-15-13-5-3-4-6-14(13)19-20-15/h3-6,12H,2,7-11H2,1H3,(H,19,20)(H,22,26)
• InChIKey: DAORQCQNPXJSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.48326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2773861
• LogD (pH = 7.4): 1.2770652
• Log P: 1.2773978
• Molar Refractivity: 97.1734 cm^3
• Polarizability: 37.72333 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.96
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4