N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 701489
• Molecular Formular: C16H21ClN4O2S
• Molecular Mass: 368.88154
• Monoisotopic Mass: 368.10737461
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1sc(cc1)Cl
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H21ClN4O2S/c1-23-11-16(22)18-8-12-7-13-9-20(5-2-6-21(13)19-12)10-14-3-4-15(17)24-14/h3-4,7H,2,5-6,8-11H2,1H3,(H,18,22)
• InChIKey: KTBCDJLBBNSHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27351466
• LogD (pH = 7.4): 1.3456368
• Log P: 1.4102991
• Molar Refractivity: 105.5936 cm^3
• Polarizability: 36.565533 Å^3
• Polar Surface Area: 59.39 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: 0.24
• LOG S: -3.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6