1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 724701
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H25N5OS/c24-18(17-12-15-4-2-1-3-5-16(15)25-17)22-9-6-21(7-10-22)8-11-23-14-19-13-20-23/h12-14H,1-11H2
• InChIKey: MAFXPKMUWHWLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8933061
• LogD (pH = 7.4): 2.5815175
• Log P: 2.6035628
• Molar Refractivity: 112.0576 cm^3
• Polarizability: 37.460224 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.66
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4