N-[3-(pyridin-4-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 571169
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCc1ccncc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCCc1ccncc1
• InChI: InChI=1S/C15H15N5O/c21-15(12-3-4-13-14(10-12)19-20-18-13)17-7-1-2-11-5-8-16-9-6-11/h3-6,8-10H,1-2,7H2,(H,17,21)(H,18,19,20)
• InChIKey: JQOJZHCGJULZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-4-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-4-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-(3-pyridin-4-ylpropyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.498116
• LogD (pH = 7.4): 1.5539327
• Log P: 1.6156291
• Molar Refractivity: 79.8449 cm^3
• Polarizability: 30.821072 Å^3
• Polar Surface Area: 83.56 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: 1.55
• LOG S: -1.28
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5