N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 628250
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(CC1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15(26)24-9-4-10-25-20(14-24)12-19(23-25)13-22-21(27)18-8-7-16-5-2-3-6-17(16)11-18/h2-3,5-6,12,18H,4,7-11,13-14H2,1H3,(H,22,27)
• InChIKey: DNPZHXKOAAESEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2754816
• LogD (pH = 7.4): 1.2755096
• Log P: 1.2755101
• Molar Refractivity: 115.0806 cm^3
• Polarizability: 39.781162 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -2.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3