4-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 329133
• Molecular Formular: C14H20N6O3S2
• Molecular Mass: 384.477
• Monoisotopic Mass: 384.10383053
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nns2)CC)CCC1)C
• Canonical SMILES: CCc1nnsc1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S2/c1-3-12-13(24-18-16-12)14(21)15-8-10-7-11-9-19(25(2,22)23)5-4-6-20(11)17-10/h7H,3-6,8-9H2,1-2H3,(H,15,21)
• InChIKey: XFSSWKSCJJAMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-ethyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-ethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.297359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69381833
• LogD (pH = 7.4): -0.6942712
• Log P: -0.6937839
• Molar Refractivity: 105.5162 cm^3
• Polarizability: 35.94726 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -3.35
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4