N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase ID: 725851
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CCc1c(C)scc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-16-12(2)25-11-17(16)18(24)19-9-14-8-15-10-21(13(3)23)6-5-7-22(15)20-14/h8,11H,4-7,9-10H2,1-3H3,(H,19,24)
• InChIKey: NIDBFKMVOPAESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethyl-5-methylthiophene-3-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-ethyl-5-methylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.642387
• Molar Refractivity: 110.419 cm^3
• Polarizability: 36.993828 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.139138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6423587
• LogD (pH = 7.4): 1.6423867

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -3.19
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1