1-[2-(3,3-dimethylbutanamido)ethyl]-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 569305
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(nnn(c1)CCNC(=O)CC(C)(C)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(CC(C)(C)C)NCCn1nnc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C16H23N5O2S/c1-16(2,3)9-14(22)17-6-7-21-11-13(19-20-21)15(23)18-10-12-5-4-8-24-12/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: QYAPTNHMVBTYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.567175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8717842
• LogD (pH = 7.4): 1.8717586
• Log P: 1.8717847
• Molar Refractivity: 104.0692 cm^3
• Polarizability: 35.19779 Å^3
• Polar Surface Area: 88.91 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: 1.52
• LOG S: -5.01
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8