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

• ChemBase ID: 771936
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c12n(nc(c1)CNC(=O)c1cc(Cl)ccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-2-7-22-8-4-9-23-17(13-22)11-16(21-23)12-20-18(24)14-5-3-6-15(19)10-14/h3,5-6,10-11H,2,4,7-9,12-13H2,1H3,(H,20,24)
• InChIKey: UMMHUVMFUBTWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41753808
• LogD (pH = 7.4): 1.3200289
• Log P: 2.514575
• Molar Refractivity: 108.4209 cm^3
• Polarizability: 36.87719 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.09
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5