N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 428297
• Molecular Formular: C23H21N7O
• Molecular Mass: 411.45914
• Monoisotopic Mass: 411.18075833
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H21N7O/c31-23(24-13-6-14-30-22-12-4-3-11-20(22)25-28-30)21-16-29(27-26-21)15-18-9-5-8-17-7-1-2-10-19(17)18/h1-5,7-12,16H,6,13-15H2,(H,24,31)
• InChIKey: SGGIBFKNHZZXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.507735
• LogD (pH = 7.4): 3.5077212
• Log P: 3.5077395
• Molar Refractivity: 140.1548 cm^3
• Polarizability: 46.533596 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.15
• LOG S: -6.15
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7