1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 604747
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)C(n2nccc2)CC)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)c1nc2c(s1)cccc2)n1cccn1
• InChI: InChI=1S/C19H23N5OS/c1-2-16(24-12-5-9-20-24)18(25)22-10-6-11-23(14-13-22)19-21-15-7-3-4-8-17(15)26-19/h3-5,7-9,12,16H,2,6,10-11,13-14H2,1H3
• InChIKey: QVFLKPWPRWXUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 2-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2328966
• LogD (pH = 7.4): 3.2334538
• Log P: 3.233461
• Molar Refractivity: 113.6375 cm^3
• Polarizability: 40.203156 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4