N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase ID: 547721
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1(c(nnc1)CNC(=O)CN1CCN(CCC1)C)C1CCCCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H30N6O/c1-21-8-5-9-22(11-10-21)13-17(24)18-12-16-20-19-14-23(16)15-6-3-2-4-7-15/h14-15H,2-13H2,1H3,(H,18,24)
• InChIKey: NOOUMQWLKHEXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.316371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2394958
• LogD (pH = 7.4): -1.5015304
• Log P: -0.26636997
• Molar Refractivity: 96.7286 cm^3
• Polarizability: 36.613914 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.66
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5