N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 402901
• Molecular Formular: C19H15ClN4OS
• Molecular Mass: 382.8666
• Monoisotopic Mass: 382.0655098
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H15ClN4OS/c20-16-7-3-1-6-14(16)11-24-12-17(22-23-24)19(25)21-10-15-9-13-5-2-4-8-18(13)26-15/h1-9,12H,10-11H2,(H,21,25)
• InChIKey: QKSCFBIGQWOXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5448475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5418515
• LogD (pH = 7.4): 4.5418243
• Log P: 4.541852
• Molar Refractivity: 114.0757 cm^3
• Polarizability: 39.92376 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: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -6.07
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5