7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 428620
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: n12c(nnc1)CCN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCn2c(CC1)nnc2)C
• InChI: InChI=1S/C11H20N4/c1-10(2)3-5-14-6-4-11-13-12-9-15(11)8-7-14/h9-10H,3-8H2,1-2H3
• InChIKey: HUBMSKXPIXIBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(3-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2847283
• LogD (pH = 7.4): -0.6126365
• Log P: 0.8089693
• Molar Refractivity: 63.148 cm^3
• Polarizability: 23.473488 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -1.14
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2