N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 605978
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4O2S/c1-21-11(12-6-5-9-22-12)10-16-15(20)14-18-17-13-7-3-2-4-8-19(13)14/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,20)
• InChIKey: JJUOHIMVGZFONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4591409
• LogD (pH = 7.4): 1.45921
• Log P: 1.4592125
• Molar Refractivity: 86.3322 cm^3
• Polarizability: 31.961632 Å^3
• Polar Surface Area: 69.04 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: 1.9
• LOG S: -3.16
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5