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

• ChemBase ID: 744560
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1n(ccn1)C(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H28N6O2/c1-14(2)23-8-5-19-17(23)12-22-6-4-7-24-16(11-22)9-15(21-24)10-20-18(25)13-26-3/h5,8-9,14H,4,6-7,10-13H2,1-3H3,(H,20,25)
• InChIKey: AORDUESYAAWVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5717956
• LogD (pH = 7.4): -0.40401092
• Log P: -0.32086745
• Molar Refractivity: 111.0849 cm^3
• Polarizability: 38.194534 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.52
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7