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

• ChemBase ID: 325830
• Molecular Formular: C18H32N4
• Molecular Mass: 304.47348
• Monoisotopic Mass: 304.26269704
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)C(C)C
• Canonical SMILES: CC(CN1CCn2c(CC1)nnc2C(C)C)CCC=C(C)C
• InChI: InChI=1S/C18H32N4/c1-14(2)7-6-8-16(5)13-21-10-9-17-19-20-18(15(3)4)22(17)12-11-21/h7,15-16H,6,8-13H2,1-5H3
• InChIKey: OOTPWYZBVDWKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,6-dimethylhept-5-en-1-yl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2,6-dimethylhept-5-en-1-yl)-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2,6-dimethyl-5-hepten-1-yl)-3-isopropyl-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): 0.38572952
• LogD (pH = 7.4): 2.06437
• Log P: 3.4686556
• Molar Refractivity: 95.9147 cm^3
• Polarizability: 36.057743 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -4.08
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5