methyl 5-(2,6-dimethoxypyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 631523
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc(cc1)OC)OC)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H20N4O5/c1-24-14-6-5-12(15(18-14)25-2)16(22)20-7-4-8-21-11(10-20)9-13(19-21)17(23)26-3/h5-6,9H,4,7-8,10H2,1-3H3
• InChIKey: HKFRGLRTDYKNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,6-dimethoxypyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2,6-dimethoxypyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(2,6-dimethoxypyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0772314
• LogD (pH = 7.4): 1.0772347
• Log P: 1.0772347
• Molar Refractivity: 104.2695 cm^3
• Polarizability: 34.906757 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.51
• LOG S: -3.12
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5