3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 785733
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCn2nnnc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCn1nnnc1C
• InChI: InChI=1S/C17H26N8O/c1-13-18-21-22-25(13)12-8-16(26)23-10-6-14(7-11-23)17-20-19-15-5-3-2-4-9-24(15)17/h14H,2-12H2,1H3
• InChIKey: NAJYQPTUYHHFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 3-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.39259532
• LogD (pH = 7.4): -0.39209804
• Log P: -0.3920917
• Molar Refractivity: 111.2175 cm^3
• Polarizability: 36.289253 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.12
• LOG S: -3.02
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4