N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

• ChemBase ID: 432184
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: n12c(nnc1CCN(Cc1sc(cc1)C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)C)COc1ccccc1
• InChI: InChI=1S/C22H27N5O2S/c1-16-8-9-19(30-16)14-26-11-10-20-24-25-22(27(20)13-12-26)17(2)23-21(28)15-29-18-6-4-3-5-7-18/h3-9,17H,10-15H2,1-2H3,(H,23,28)
• InChIKey: JCWJBFIFIDTAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-(1-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17499435
• LogD (pH = 7.4): 1.5935847
• Log P: 2.5847158
• Molar Refractivity: 118.9848 cm^3
• Polarizability: 44.973667 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -4.1
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7