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

• ChemBase ID: 414308
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)CCCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-2-8-22-9-6-11-24-17(14-22)12-16(21-24)13-20-18(25)15-23-10-5-3-4-7-19(23)26/h12H,2-11,13-15H2,1H3,(H,20,25)
• InChIKey: LGQMUWOLAWNPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxoazepan-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-(2-oxoazepan-1-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• Synonyms: 2-(2-oxoazepan-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: 13.817539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6412263
• LogD (pH = 7.4): -0.9036603
• Log P: 0.29088897
• Molar Refractivity: 112.7431 cm^3
• Polarizability: 39.01383 Å^3
• Polar Surface Area: 70.47 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: 0.47
• LOG S: -2.24
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6