2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)butanamide

• ChemBase ID: 689115
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nnn[nH]1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H19N7O/c1-3-11(15(23)16-9-13-18-20-21-19-13)22-12-8-6-5-7-10(12)17-14(22)4-2/h5-8,11H,3-4,9H2,1-2H3,(H,16,23)(H,18,19,20,21)
• InChIKey: GYPZHOYHBNWZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)butanamide
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)butanamide
• Synonyms: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(1H-tetrazol-5-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1070414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39519903
• LogD (pH = 7.4): -0.2713175
• Log P: -0.39215875
• Molar Refractivity: 86.9544 cm^3
• Polarizability: 33.323936 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -2.84
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6