ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 386935
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c12n(nc(c1)CN1CCN(C(=O)C)CCC1)CCCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N5O3/c1-3-26-18(25)22-8-5-9-23-17(14-22)12-16(19-23)13-20-6-4-7-21(11-10-20)15(2)24/h12H,3-11,13-14H2,1-2H3
• InChIKey: WYUFOCNKTAHGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.464111
• LogD (pH = 7.4): -0.5331808
• Log P: -0.4892257
• Molar Refractivity: 110.1286 cm^3
• Polarizability: 37.9715 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.44
• LOG S: -2.78
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4