2-{4-[2-methyl-3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase ID: 664759
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCN(CC(Cn2nccc2)C)CCC1
• Canonical SMILES: CC(Cn1cccn1)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H25N5S/c1-16(15-24-11-4-8-20-24)14-22-9-5-10-23(13-12-22)19-21-17-6-2-3-7-18(17)25-19/h2-4,6-8,11,16H,5,9-10,12-15H2,1H3
• InChIKey: PRJBJERAVIVRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-methyl-3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{4-[2-methyl-3-(pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• Synonyms: 2-{4-[2-methyl-3-(1H-pyrazol-1-yl)propyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22351511
• LogD (pH = 7.4): 1.5825267
• Log P: 3.5817091
• Molar Refractivity: 114.2203 cm^3
• Polarizability: 40.45002 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.71
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5