N-{1-[7-(5-acetylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

• ChemBase ID: 747181
• Molecular Formular: C20H27N5O3S
• Molecular Mass: 417.52508
• Monoisotopic Mass: 417.18346075
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(sc1)C(=O)C)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1csc(c1)C(=O)C)NC(=O)C)C
• InChI: InChI=1S/C20H27N5O3S/c1-12(2)9-16(21-14(4)27)19-23-22-18-5-6-24(7-8-25(18)19)20(28)15-10-17(13(3)26)29-11-15/h10-12,16H,5-9H2,1-4H3,(H,21,27)
• InChIKey: QKDAFRQHXHXJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(5-acetylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• IUPAC Traditional name: N-{1-[7-(5-acetylthiophene-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• Synonyms: N-(1-{7-[(5-acetyl-3-thienyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.514143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5902532
• LogD (pH = 7.4): 0.59030116
• Log P: 0.5903048
• Molar Refractivity: 112.3719 cm^3
• Polarizability: 41.92495 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -4.45
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5