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

• ChemBase ID: 681313
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCC1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1CCCO1)C
• InChI: InChI=1S/C17H27N5O3/c1-20(2)9-6-18-16(23)14-11-13-12-21(7-4-8-22(13)19-14)17(24)15-5-3-10-25-15/h11,15H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: JNNSNDWXWDSPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(oxolane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(oxolane-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-(tetrahydrofuran-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5874746
• LogD (pH = 7.4): -1.8388908
• Log P: -0.69972366
• Molar Refractivity: 105.9111 cm^3
• Polarizability: 35.940853 Å^3
• Polar Surface Area: 79.7 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: -0.72
• LOG S: -2.44
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5