N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 533608
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCc1c(ncs1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCCc1scnc1C
• InChI: InChI=1S/C14H15N5OS/c1-9-13(21-8-16-9)3-2-6-15-14(20)10-4-5-11-12(7-10)18-19-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,20)(H,17,18,19)
• InChIKey: ZLMDQFVPVLZFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7547549
• LogD (pH = 7.4): 1.6959466
• Log P: 1.7559038
• Molar Refractivity: 81.7398 cm^3
• Polarizability: 31.266045 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -2.87
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5