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

• ChemBase ID: 793997
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2sc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-4-5-14(23-11)15(20)16-9-12-8-13-10-18(24(2,21)22)6-3-7-19(13)17-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,20)
• InChIKey: HKGUEBVWTVSVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-2-carboxamide
• Synonyms: 5-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31184712
• LogD (pH = 7.4): 0.31187487
• Log P: 0.31187525
• Molar Refractivity: 104.1619 cm^3
• Polarizability: 35.73749 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.55
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3