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

• ChemBase ID: 749863
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCCc1ncnn1C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCCc1ncnn1C)C)cccc2
• InChI: InChI=1S/C18H24N6O/c1-4-7-17-22-14-8-5-6-9-15(14)24(17)13(2)18(25)19-11-10-16-20-12-21-23(16)3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,25)
• InChIKey: KMMLXJHSRIKKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4646876
• LogD (pH = 7.4): 1.9768873
• Log P: 1.990823
• Molar Refractivity: 107.5477 cm^3
• Polarizability: 37.782112 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.05
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7