N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 707552
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C16H18N6OS/c17-16-19-13(11-24-16)6-8-18-15(23)14-10-22(21-20-14)9-7-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,17,19)(H,18,23)
• InChIKey: MMIHGCGYQHWFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7269125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9915578
• LogD (pH = 7.4): 2.0497885
• Log P: 2.0506055
• Molar Refractivity: 104.461 cm^3
• Polarizability: 34.454285 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.23
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7