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

• ChemBase ID: 525199
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc([nH]n1)N)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H21N7O/c1-3-11(15(24)18-9-13-20-16(17)22-21-13)23-12-8-6-5-7-10(12)19-14(23)4-2/h5-8,11H,3-4,9H2,1-2H3,(H,18,24)(H3,17,20,21,22)
• InChIKey: ZAUYKCBRPCOZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.369334
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5852709
• LogD (pH = 7.4): 2.0874786
• Log P: 2.1455007
• Molar Refractivity: 91.9127 cm^3
• Polarizability: 35.31481 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.51
• LOG S: -2.88
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6