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

• ChemBase ID: 786095
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c12n(nc(c1)CNC(=O)CCN1C(=O)CCCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-2-9-23-10-6-12-25-18(16-23)14-17(22-25)15-21-19(26)8-13-24-11-5-3-4-7-20(24)27/h14H,2-13,15-16H2,1H3,(H,21,26)
• InChIKey: CYUCLDKBQWILAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.404214
• LogD (pH = 7.4): -0.6666477
• Log P: 0.5279017
• Molar Refractivity: 117.4425 cm^3
• Polarizability: 40.851803 Å^3
• Polar Surface Area: 70.47 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: 0.54
• LOG S: -2.4
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7