4-ethoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase ID: 778919
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)OCC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-10-23-11-5-12-24-18(15-23)13-17(22-24)14-21-20(25)16-6-8-19(9-7-16)26-4-2/h6-9,13H,3-5,10-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: OKUUMLHDANLYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8224461
• LogD (pH = 7.4): 0.9151209
• Log P: 2.109667
• Molar Refractivity: 114.8279 cm^3
• Polarizability: 39.3637 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.04
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7