4-[(1E)-3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-1-en-1-yl]-N,N-dimethylaniline

• ChemBase ID: 585440
• Molecular Formular: C24H29N5
• Molecular Mass: 387.52056
• Monoisotopic Mass: 387.24229595
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2Cc1ccccc1)C
• InChI: InChI=1S/C24H29N5/c1-27(2)22-12-10-20(11-13-22)9-6-15-28-16-14-23-25-26-24(29(23)18-17-28)19-21-7-4-3-5-8-21/h3-13H,14-19H2,1-2H3/b9-6+
• InChIKey: MJHMERGVQNIVAR-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-1-en-1-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(1E)-3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-1-en-1-yl]-N,N-dimethylaniline
• Synonyms: 4-[(1E)-3-(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-propen-1-yl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3901815
• LogD (pH = 7.4): 3.1384304
• Log P: 3.5978885
• Molar Refractivity: 123.2482 cm^3
• Polarizability: 45.428318 Å^3
• Polar Surface Area: 37.19 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: 3.21
• LOG S: -5.11
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5