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

• ChemBase ID: 593329
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(n3cnnc3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H17N7O/c26-18(14-5-3-6-15(11-14)24-12-20-21-13-24)19-9-4-10-25-17-8-2-1-7-16(17)22-23-25/h1-3,5-8,11-13H,4,9-10H2,(H,19,26)
• InChIKey: FLQNHUQSSUDZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.163528
• LogD (pH = 7.4): 1.1636662
• Log P: 1.163668
• Molar Refractivity: 120.3682 cm^3
• Polarizability: 37.924137 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.97
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6