1-methyl-N-[1-(thiophen-2-yl)butyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 632088
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: n1nc2c(n1C)ccc(C(=O)NC(c1sccc1)CCC)c2
• Canonical SMILES: CCCC(c1cccs1)NC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H18N4OS/c1-3-5-12(15-6-4-9-22-15)17-16(21)11-7-8-14-13(10-11)18-19-20(14)2/h4,6-10,12H,3,5H2,1-2H3,(H,17,21)
• InChIKey: CHBGAAFJNBXUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(thiophen-2-yl)butyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[1-(thiophen-2-yl)butyl]-1,2,3-benzotriazole-5-carboxamide
• Synonyms: 1-methyl-N-[1-(2-thienyl)butyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5202942
• LogD (pH = 7.4): 3.5202951
• Log P: 3.5202951
• Molar Refractivity: 98.2955 cm^3
• Polarizability: 33.97312 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.32
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5