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

• ChemBase ID: 842396
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCCCCC1
• InChI: InChI=1S/C19H33N5O/c1-2-8-22-11-7-12-24-18(15-22)13-17(21-24)14-20-19(25)16-23-9-5-3-4-6-10-23/h13H,2-12,14-16H2,1H3,(H,20,25)
• InChIKey: QUDOGIYTYKJJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.088849
• LogD (pH = 7.4): -0.5963735
• Log P: 1.2427891
• Molar Refractivity: 113.1176 cm^3
• Polarizability: 39.31789 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.25
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6