1-{2-[(cyclohex-3-en-1-ylmethyl)amino]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 644795
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(nnn(c1)CCNCC1CC=CCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCC1CCC=CC1)NCc1cccs1
• InChI: InChI=1S/C17H23N5OS/c23-17(19-12-15-7-4-10-24-15)16-13-22(21-20-16)9-8-18-11-14-5-2-1-3-6-14/h1-2,4,7,10,13-14,18H,3,5-6,8-9,11-12H2,(H,19,23)
• InChIKey: GNTCQKRERLIVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(cyclohex-3-en-1-ylmethyl)amino]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(cyclohex-3-en-1-ylmethyl)amino]ethyl}-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(3-cyclohexen-1-ylmethyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7182863
• LogD (pH = 7.4): -0.096851066
• Log P: 2.3625765
• Molar Refractivity: 108.01 cm^3
• Polarizability: 36.257244 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -4.36
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8