5-acetyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 742060
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-6-7-18(27-13)17(22(3)4)11-20-19(26)16-10-15-12-23(14(2)25)8-5-9-24(15)21-16/h6-7,10,17H,5,8-9,11-12H2,1-4H3,(H,20,26)
• InChIKey: DBTNNZOFKYZICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.160166
• LogD (pH = 7.4): -0.4952559
• Log P: -0.09930774
• Molar Refractivity: 113.9948 cm^3
• Polarizability: 38.661217 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.95
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5