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

• ChemBase ID: 381456
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c28-22(20-15-27(26-25-20)12-11-17-7-3-1-4-8-17)23-14-19-16-29-21(24-19)13-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,28)
• InChIKey: IFLKLTSKDJWPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.522117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9152715
• LogD (pH = 7.4): 3.9156392
• Log P: 3.9156735
• Molar Refractivity: 124.7505 cm^3
• Polarizability: 42.787464 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -6.41
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8