(1s,4s)-4-{4-[(3Z)-hex-3-en-1-yl]-1H-1,2,3-triazol-1-yl}cyclohexane-1-carboxylic acid

• ChemBase ID: 450692
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: n1n(cc(n1)CC/C=C\CC)[C@@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CC/C=C\CCc1nnn(c1)[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-2-3-4-5-6-13-11-18(17-16-13)14-9-7-12(8-10-14)15(19)20/h3-4,11-12,14H,2,5-10H2,1H3,(H,19,20)/b4-3-/t12-,14+
• InChIKey: ODLCTWQIEGNRQU-MGAVNPSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{4-[(3Z)-hex-3-en-1-yl]-1H-1,2,3-triazol-1-yl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-4-{4-[(3Z)-hex-3-en-1-yl]-1,2,3-triazol-1-yl}cyclohexane-1-carboxylic acid
• Synonyms: cis-4-{4-[(3Z)-hex-3-en-1-yl]-1H-1,2,3-triazol-1-yl}cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.972469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7543112
• LogD (pH = 7.4): 0.11570896
• Log P: 3.290504
• Molar Refractivity: 89.3115 cm^3
• Polarizability: 29.596605 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -3.44
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6