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

• ChemBase ID: 331257
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c12n(nc(c1)CNC(=O)CSCC1CC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)CSCC1CC1
• InChI: InChI=1S/C19H28N4O2S/c24-18(13-26-12-14-5-6-14)20-10-16-9-17-11-22(7-2-8-23(17)21-16)19(25)15-3-1-4-15/h9,14-15H,1-8,10-13H2,(H,20,24)
• InChIKey: NQHDGGYZICHFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-[(cyclopropylmethyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91863
• LogD (pH = 7.4): 0.91865814
• Log P: 0.9186587
• Molar Refractivity: 114.4158 cm^3
• Polarizability: 39.90944 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -2.57
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7