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

• ChemBase ID: 565408
• Molecular Formular: C17H25ClN6O
• Molecular Mass: 364.873
• Monoisotopic Mass: 364.17783713
• SMILES: c12n(nc(c1)CNC(=O)CCn1ncc(c1)Cl)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H25ClN6O/c1-2-5-22-6-3-7-24-16(13-22)9-15(21-24)11-19-17(25)4-8-23-12-14(18)10-20-23/h9-10,12H,2-8,11,13H2,1H3,(H,19,25)
• InChIKey: IDFSMYHSAFGZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9322819
• LogD (pH = 7.4): -0.19470158
• Log P: 0.9998481
• Molar Refractivity: 120.8521 cm^3
• Polarizability: 37.647507 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.48478

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.65
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7