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

• ChemBase ID: 596055
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c25-19(17-12-24(23-22-17)11-16-7-4-8-26-16)20-10-15-13-27-18(21-15)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2,(H,20,25)
• InChIKey: NVGIPHCJCLZECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.518117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3207262
• LogD (pH = 7.4): 2.3210938
• Log P: 2.3211281
• Molar Refractivity: 113.6376 cm^3
• Polarizability: 38.806145 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -5.08
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7