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

• ChemBase ID: 825686
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C20H23N5O2/c1-24(20(26)17-11-15-12-21-8-4-10-25(15)23-17)13-14-6-7-18(27-2)19-16(14)5-3-9-22-19/h3,5-7,9,11,21H,4,8,10,12-13H2,1-2H3
• InChIKey: DGOPYTSCFLSQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4372917
• LogD (pH = 7.4): 0.2894189
• Log P: 1.1761899
• Molar Refractivity: 114.4802 cm^3
• Polarizability: 40.467552 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.69
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4