N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 523334
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCCn1ncnc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CCCn1cncn1
• InChI: InChI=1S/C16H20N6O/c1-11-5-6-13-14(8-11)21-16(20-13)12(2)19-15(23)4-3-7-22-10-17-9-18-22/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: ZMZUMRFWKOTNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.65638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0564281
• LogD (pH = 7.4): 1.2968042
• Log P: 1.3010603
• Molar Refractivity: 98.7786 cm^3
• Polarizability: 34.179497 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.98
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6