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

• ChemBase ID: 791181
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C15H17N7O/c23-15(14-10-18-20-19-14)22(11-13-2-4-16-5-3-13)8-1-7-21-9-6-17-12-21/h2-6,9-10,12H,1,7-8,11H2,(H,18,19,20)
• InChIKey: DCLIHOSXAIDVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.075148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1436843
• LogD (pH = 7.4): -1.6135498
• Log P: -1.4149542
• Molar Refractivity: 86.1133 cm^3
• Polarizability: 31.606348 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.17
• LOG S: -0.48
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7