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

• ChemBase ID: 698868
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1n(cnn1)CCC)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(n1c(CC)nc2c1cccc2)CC
• InChI: InChI=1S/C19H26N6O/c1-4-11-24-13-21-23-18(24)12-20-19(26)15(5-2)25-16-10-8-7-9-14(16)22-17(25)6-3/h7-10,13,15H,4-6,11-12H2,1-3H3,(H,20,26)
• InChIKey: PCYIWYDGRRGIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5742308
• LogD (pH = 7.4): 2.0998595
• Log P: 2.1145084
• Molar Refractivity: 102.0341 cm^3
• Polarizability: 39.632263 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: 2.95
• LOG S: -4.3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8