N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-benzyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 733765
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1nc2c(n1CCCNC(=O)c1cn(nc1)Cc1ccccc1)cccc2
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c27-20(17-13-22-25(15-17)14-16-7-2-1-3-8-16)21-11-6-12-26-19-10-5-4-9-18(19)23-24-26/h1-5,7-10,13,15H,6,11-12,14H2,(H,21,27)
• InChIKey: AJLDZTPTXDOFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-benzyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-benzylpyrazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-benzyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5132725
• LogD (pH = 7.4): 2.5132878
• Log P: 2.5132885
• Molar Refractivity: 125.7196 cm^3
• Polarizability: 39.889294 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.82
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7