4-ethyl-3-[(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 421258
• Molecular Formular: C17H26N8O2
• Molecular Mass: 374.44074
• Monoisotopic Mass: 374.21787211
• SMILES: c12C(C(=O)N3CCC(Cc4n(c(=O)[nH]n4)CC)CC3)CCCCn1nnn2
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C17H26N8O2/c1-2-24-14(18-20-17(24)27)11-12-6-9-23(10-7-12)16(26)13-5-3-4-8-25-15(13)19-21-22-25/h12-13H,2-11H2,1H3,(H,20,27)
• InChIKey: GKSOOPHHXMVKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{[1-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47268468
• LogD (pH = 7.4): 0.4723824
• Log P: 0.4726886
• Molar Refractivity: 111.1041 cm^3
• Polarizability: 36.98949 Å^3
• Polar Surface Area: 108.61 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: 2.28
• LOG S: -3.88
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 4