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

• ChemBase ID: 724031
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H26N6O/c1-3-24-18(21-22-19(24)26)12-15-7-10-23(11-8-15)13-16-17-6-4-5-9-25(17)14(2)20-16/h4-6,9,15H,3,7-8,10-13H2,1-2H3,(H,22,26)
• InChIKey: YBHDEVHUYMYETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.519922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.210962
• LogD (pH = 7.4): 0.19531539
• Log P: 1.0630225
• Molar Refractivity: 101.9221 cm^3
• Polarizability: 39.114597 Å^3
• Polar Surface Area: 65.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.25
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 5