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

• ChemBase ID: 562095
• Molecular Formular: C17H25ClN6O
• Molecular Mass: 364.873
• Monoisotopic Mass: 364.17783713
• SMILES: c12n(nc(c1)CNC(=O)Cn1ncc(c1)Cl)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-13(2)9-22-4-3-5-24-16(11-22)6-15(21-24)8-19-17(25)12-23-10-14(18)7-20-23/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: HCBKXXAACMHAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.718401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7370232
• LogD (pH = 7.4): 0.016385015
• Log P: 1.1278082
• Molar Refractivity: 120.6243 cm^3
• Polarizability: 37.647182 Å^3
• Polar Surface Area: 67.98 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: 1.2
• LOG S: -2.88
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6