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

• ChemBase ID: 746240
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)COC
• InChI: InChI=1S/C18H28N6O2/c1-3-6-23-9-5-19-17(23)13-22-7-4-8-24-16(12-22)10-15(21-24)11-20-18(25)14-26-2/h5,9-10H,3-4,6-8,11-14H2,1-2H3,(H,20,25)
• InChIKey: ZNEVCZBQBFEHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4585906
• LogD (pH = 7.4): -0.29698202
• Log P: -0.21492009
• Molar Refractivity: 111.1901 cm^3
• Polarizability: 38.194733 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.68
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8