1-[(4-methylphenyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carboxamide

• ChemBase ID: 859751
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c([nH]nc1)SCCNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccc(cc1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H23N5OS/c1-13-4-6-14(7-5-13)21-17(8-2-3-9-17)15(23)18-10-11-24-16-19-12-20-22-16/h4-7,12,21H,2-3,8-11H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: WLGVHDGDPVLJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-[(4-methylphenyl)amino]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]cyclopentane-1-carboxamide
• Synonyms: 1-[(4-methylphenyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075217
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9032507
• LogD (pH = 7.4): 2.6221924
• Log P: 2.909178
• Molar Refractivity: 99.9354 cm^3
• Polarizability: 37.040203 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.29
• LOG S: -4.53
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7