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

• ChemBase ID: 845617
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2(OCCC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-15(5-3-8-23-15)14(20)16-10-12-9-13-11-18(24(2,21)22)6-4-7-19(13)17-12/h9H,3-8,10-11H2,1-2H3,(H,16,20)
• InChIKey: IALMCKZHWBPCDD-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)-2-methyloxolane-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyloxolane-2-carboxamide
• Synonyms: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.715837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2246715
• LogD (pH = 7.4): -1.2246455
• Log P: -1.2246432
• Molar Refractivity: 99.9982 cm^3
• Polarizability: 35.096016 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.45
• LOG S: -1.87
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3