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

• ChemBase ID: 630307
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCn1nc(nc1C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C19H26N6O/c1-5-16(19(26)20-11-12-24-14(4)21-13(3)23-24)25-17-10-8-7-9-15(17)22-18(25)6-2/h7-10,16H,5-6,11-12H2,1-4H3,(H,20,26)
• InChIKey: CZUSSOMSXQKINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.577778
• Log P: 2.5924895
• Molar Refractivity: 111.9858 cm^3
• Polarizability: 39.5463 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.207359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.047552

供应商提供(Chembridge)

• Log P: 2.01
• LOG S: -3.5
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1