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

• ChemBase ID: 864880
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)C)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-13-11(2)25-10-14(13)17(24)21-6-5-15-19-20-16(9-18-12(3)23)22(15)8-7-21/h10H,4-9H2,1-3H3,(H,18,23)
• InChIKey: ZSWNAJAKICFQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6811382
• LogD (pH = 7.4): 0.6811927
• Log P: 0.6811943
• Molar Refractivity: 98.716 cm^3
• Polarizability: 36.158512 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.22
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4