2-benzyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 629988
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5OS/c1-3-9-23-17(19-12-20-23)13(2)21-18(24)15-11-25-16(22-15)10-14-7-5-4-6-8-14/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,24)
• InChIKey: VHDYQANXWPSZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0366442
• LogD (pH = 7.4): 3.0366838
• Log P: 3.0366845
• Molar Refractivity: 109.8157 cm^3
• Polarizability: 36.969055 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.65
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7