N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}adamantane-1-carboxamide

• ChemBase ID: 555706
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(nnn(c1)CCNC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)C12CC3CC(C2)CC(C1)C3)N1CCSCC1
• InChI: InChI=1S/C20H29N5O2S/c26-18(24-3-5-28-6-4-24)17-13-25(23-22-17)2-1-21-19(27)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-16H,1-12H2,(H,21,27)
• InChIKey: COQPQZMQHLMLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}adamantane-1-carboxamide
• IUPAC Traditional name: N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}adamantane-1-carboxamide
• Synonyms: N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1-adamantanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6902139
• LogD (pH = 7.4): 1.6902163
• Log P: 1.6902163
• Molar Refractivity: 120.3165 cm^3
• Polarizability: 41.810284 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -4.68
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5