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

• ChemBase ID: 742571
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccs1)N)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1sccc1N
• InChI: InChI=1S/C15H19N5O2S/c1-10(21)19-4-2-5-20-12(9-19)7-11(18-20)8-17-15(22)14-13(16)3-6-23-14/h3,6-7H,2,4-5,8-9,16H2,1H3,(H,17,22)
• InChIKey: QXJJQVQJMLCUSR-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)-3-aminothiophene-2-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-aminothiophene-2-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-aminothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0079786945
• LogD (pH = 7.4): -0.0079506785
• Log P: -0.007950315
• Molar Refractivity: 100.205 cm^3
• Polarizability: 32.802643 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.02
• LOG S: -2.92
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3