3-methyl-7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 348876
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: n12c(nnc1C)CCN(CC2)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCn2c(CC1)nnc2C)C
• InChI: InChI=1S/C13H22N4/c1-11(2)5-4-7-16-8-6-13-15-14-12(3)17(13)10-9-16/h4-5,11H,6-10H2,1-3H3/b5-4+
• InChIKey: NIBFCHILZKEPQI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-methyl-7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-methyl-7-[(2E)-4-methyl-2-penten-1-yl]-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): -1.0762852
• LogD (pH = 7.4): 0.6477402
• Log P: 1.1705885
• Molar Refractivity: 73.1523 cm^3
• Polarizability: 26.838818 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: 1.34
• LOG S: -2.28
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2