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

• ChemBase ID: 318454
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C21H22FN5/c22-19-7-5-17(6-8-19)4-2-11-26-12-9-20-24-25-21(27(20)14-13-26)15-18-3-1-10-23-16-18/h1-8,10,16H,9,11-15H2/b4-2+
• InChIKey: NCXFQAOXSCHTAA-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34523627
• LogD (pH = 7.4): 2.0939903
• Log P: 2.414874
• Molar Refractivity: 106.8791 cm^3
• Polarizability: 39.324085 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -1.29
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5