N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

• ChemBase ID: 490442
• Molecular Formular: C24H26ClN5O
• Molecular Mass: 435.94914
• Monoisotopic Mass: 435.18258816
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C24H26ClN5O/c25-21(15-19-7-3-1-4-8-19)18-29-12-11-22-27-28-23(30(22)14-13-29)17-26-24(31)16-20-9-5-2-6-10-20/h1-10,15H,11-14,16-18H2,(H,26,31)/b21-15-
• InChIKey: GDIATVBUWAGYAO-QNGOZBTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• IUPAC Traditional name: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• Synonyms: N-({7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6976504
• LogD (pH = 7.4): 2.5826201
• Log P: 2.6213243
• Molar Refractivity: 126.3393 cm^3
• Polarizability: 47.367958 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -4.7
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7