N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 687110
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCSc1n(ccn1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCSc1nccn1C
• InChI: InChI=1S/C13H14N6OS/c1-19-6-4-15-13(19)21-7-5-14-12(20)9-2-3-10-11(8-9)17-18-16-10/h2-4,6,8H,5,7H2,1H3,(H,14,20)(H,16,17,18)
• InChIKey: LAEJVPNUDWCKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1568536
• LogD (pH = 7.4): 1.2724228
• Log P: 1.3353071
• Molar Refractivity: 82.4091 cm^3
• Polarizability: 31.53087 Å^3
• Polar Surface Area: 88.49 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: 1.59
• LOG S: -2.76
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5