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

• ChemBase ID: 599879
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H22N4O3/c1-13-5-6-18-16(9-13)17(10-14(2)22-18)20(26)24-7-4-8-25-15(12-24)11-19(23-25)21(27)28-3/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: QTFCHRVPZHMTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.218773
• LogD (pH = 7.4): 2.2237175
• Log P: 2.2237809
• Molar Refractivity: 116.427 cm^3
• Polarizability: 40.77574 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -4.31
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3