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

• ChemBase ID: 442295
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-4-5-16(24-13)11-20-6-3-7-21-15(10-20)8-14(19-21)9-18-17(22)12-23-2/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,18,22)
• InChIKey: ASJXFGWVTKPLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0273118
• LogD (pH = 7.4): 0.7116539
• Log P: 1.2861192
• Molar Refractivity: 106.6852 cm^3
• Polarizability: 36.354122 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: 0.06
• LOG S: -3.1
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6