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

• ChemBase ID: 569546
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCCn1cnnc1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C18H24N6O/c1-3-15(18(25)19-10-7-11-23-12-20-21-13-23)24-16-9-6-5-8-14(16)22-17(24)4-2/h5-6,8-9,12-13,15H,3-4,7,10-11H2,1-2H3,(H,19,25)
• InChIKey: QQPAIZPMHBVUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7587818
• LogD (pH = 7.4): 1.284569
• Log P: 1.299219
• Molar Refractivity: 97.7763 cm^3
• Polarizability: 37.8724 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8