N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 374875
• Molecular Formular: C14H11N7O
• Molecular Mass: 293.28344
• Monoisotopic Mass: 293.10250801
• SMILES: n12c(ncc1CNC(=O)c1cc3nn[nH]c3cc1)cncc2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C14H11N7O/c22-14(9-1-2-11-12(5-9)19-20-18-11)17-7-10-6-16-13-8-15-3-4-21(10)13/h1-6,8H,7H2,(H,17,22)(H,18,19,20)
• InChIKey: PCWPZJZDEOAMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.214529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41395164
• LogD (pH = 7.4): -0.4716281
• Log P: -0.41129604
• Molar Refractivity: 80.2448 cm^3
• Polarizability: 30.119398 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.89
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 3