3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 358021
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N5OS/c24-17(22-9-2-1-4-16(22)18-20-8-11-25-18)6-5-14-12-15-13-19-7-3-10-23(15)21-14/h8,11-12,16,19H,1-7,9-10,13H2
• InChIKey: PFYDCXINIGMBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.58
• Polar Surface Area: 63.05 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0127132
• LogD (pH = 7.4): -0.39112422
• Log P: 0.88328785
• Molar Refractivity: 109.119 cm^3
• Polarizability: 37.816547 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4