1-[2-(adamantan-1-ylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 379145
• Molecular Formular: C22H29N5O2S
• Molecular Mass: 427.56296
• Monoisotopic Mass: 427.20419619
• SMILES: c1(nnn(c1)CCNC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C22H29N5O2S/c1-14(19-3-2-6-30-19)24-20(28)18-13-27(26-25-18)5-4-23-21(29)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-3,6,13-17H,4-5,7-12H2,1H3,(H,23,29)(H,24,28)
• InChIKey: YTPNUKSUHBMGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(adamantan-1-ylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(adamantan-1-ylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(1-adamantylcarbonyl)amino]ethyl}-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1593084
• LogD (pH = 7.4): 3.159291
• Log P: 3.159311
• Molar Refractivity: 125.981 cm^3
• Polarizability: 44.042404 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -5.74
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7