1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 823010
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(ncnn1CC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H24N6/c1-2-22-16(18-14-19-22)13-21-8-4-7-20(9-10-21)12-15-5-3-6-17-11-15/h3,5-6,11,14H,2,4,7-10,12-13H2,1H3
• InChIKey: RZLFOXSEMWJHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1696663
• LogD (pH = 7.4): -0.39286384
• Log P: 0.49983743
• Molar Refractivity: 100.125 cm^3
• Polarizability: 33.761795 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -0.56
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5