N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 865133
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n1nc2c(n1CCCNC(=O)c1c(c3nc[nH]n3)cccc1)cccc2
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H17N7O/c26-18(14-7-2-1-6-13(14)17-20-12-21-23-17)19-10-5-11-25-16-9-4-3-8-15(16)22-24-25/h1-4,6-9,12H,5,10-11H2,(H,19,26)(H,20,21,23)
• InChIKey: FBEXWZPMNHFDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1656244
• LogD (pH = 7.4): 2.15032
• Log P: 2.1658666
• Molar Refractivity: 120.4762 cm^3
• Polarizability: 37.92392 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.83
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6