1-(2-aminoethyl)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 447391
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C16H18N6OS/c17-6-8-22-11-14(19-20-22)16(23)21(12-15-18-7-9-24-15)10-13-4-2-1-3-5-13/h1-5,7,9,11H,6,8,10,12,17H2
• InChIKey: UMDZBOPYLMLBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.912195
• LogD (pH = 7.4): -1.0842593
• Log P: 1.0879945
• Molar Refractivity: 103.5286 cm^3
• Polarizability: 34.90964 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.2
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 7