6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase ID: 350933
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)[nH][nH]c2=O)CCc1scnc1C
• InChI: InChI=1S/C14H18N4O2S/c1-9-12(21-8-15-9)2-3-13(19)18-6-4-10-11(5-7-18)16-17-14(10)20/h8H,2-7H2,1H3,(H2,16,17,20)
• InChIKey: YEPSOKHYPPSUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC Traditional name: 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• Synonyms: 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.31
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 1.03

JChem

• Molar Refractivity: 91.5542 cm^3
• Polarizability: 30.210377 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.997197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53287244
• LogD (pH = 7.4): -0.53263915
• Log P: -0.53253764