N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(1H-1,2,4-triazol-1-yl)propyl]amino}acetamide

• ChemBase ID: 654048
• Molecular Formular: C14H17N7O
• Molecular Mass: 299.33108
• Monoisotopic Mass: 299.1494582
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCC(n1ncnc1)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCC(n1cncn1)C
• InChI: InChI=1S/C14H17N7O/c1-10(21-9-16-8-17-21)6-15-7-13(22)20-14-18-11-4-2-3-5-12(11)19-14/h2-5,8-10,15H,6-7H2,1H3,(H2,18,19,20,22)
• InChIKey: GYQXCIAMLITCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(1H-1,2,4-triazol-1-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(1,2,4-triazol-1-yl)propyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[2-(1H-1,2,4-triazol-1-yl)propyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.600971
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0548987
• LogD (pH = 7.4): -0.35276717
• Log P: 0.43454418
• Molar Refractivity: 94.0244 cm^3
• Polarizability: 32.021736 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.08
• LOG S: -2.31
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6