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

• ChemBase ID: 616019
• Molecular Formular: C16H24N6O3S
• Molecular Mass: 380.46516
• Monoisotopic Mass: 380.16305966
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(n2ncc(c2)C)C)CCC1)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N6O3S/c1-12-8-18-22(10-12)13(2)16(23)17-9-14-7-15-11-20(26(3,24)25)5-4-6-21(15)19-14/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,17,23)
• InChIKey: MIJMEMDPKBDHCS-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-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-methylpyrazol-1-yl)propanamide
• Synonyms: 2-(4-methyl-1H-pyrazol-1-yl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9165453
• LogD (pH = 7.4): -0.91642356
• Log P: -0.9164208
• Molar Refractivity: 119.4826 cm^3
• Polarizability: 37.756927 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -2.66
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4