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

• ChemBase ID: 790951
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1cc(NC(=O)C)ccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-3-8-24-9-5-10-25-19(14-24)12-18(23-25)13-21-20(27)16-6-4-7-17(11-16)22-15(2)26/h4,6-7,11-12H,3,5,8-10,13-14H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: YRBDURQPDKQTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 3-acetamido-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 3-(acetylamino)-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: 13.86842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7838724
• LogD (pH = 7.4): -0.04630549
• Log P: 1.1482407
• Molar Refractivity: 118.4791 cm^3
• Polarizability: 39.890293 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.87
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6