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

• ChemBase ID: 566455
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc3ncn(c3cc2)CCO)CCC1)CC
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H24N6O3/c1-2-25-17(21-22-19(25)28)14-4-3-7-23(11-14)18(27)13-5-6-16-15(10-13)20-12-24(16)8-9-26/h5-6,10,12,14,26H,2-4,7-9,11H2,1H3,(H,22,28)
• InChIKey: PVJULOMYXKRIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{1-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-(1-{[1-(2-hydroxyethyl)-1H-benzimidazol-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: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49944046
• LogD (pH = 7.4): 0.5624238
• Log P: 0.5640599
• Molar Refractivity: 103.4244 cm^3
• Polarizability: 39.917786 Å^3
• Polar Surface Area: 103.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.69
• LOG S: -1.87
• Polar Surface Area: 109.04 Å^2
• Rotatable Bonds: 5