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

• ChemBase ID: 501239
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(nn2c(c1)CN(C1CCOCC1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C1CCOCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)9-6-18-17(23)16-12-15-13-21(7-3-8-22(15)19-16)14-4-10-24-11-5-14/h12,14H,3-11,13H2,1-2H3,(H,18,23)
• InChIKey: RQMDIUHUGMBYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.6175475
• LogD (pH = 7.4): -2.1284664
• Log P: -0.40906414
• Molar Refractivity: 106.3757 cm^3
• Polarizability: 36.137 Å^3
• Polar Surface Area: 62.63 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: -0.48
• LOG S: -2.55
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5