2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase ID: 696387
• Molecular Formular: C24H24N4O2S
• Molecular Mass: 432.53796
• Monoisotopic Mass: 432.16199703
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H24N4O2S/c1-27-14-17(23(26-27)16-8-9-20-21(13-16)30-12-11-29-20)15-28-10-4-6-19(28)24-25-18-5-2-3-7-22(18)31-24/h2-3,5,7-9,13-14,19H,4,6,10-12,15H2,1H3
• InChIKey: DCQJHLKIVPUIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• Synonyms: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.074168
• LogD (pH = 7.4): 3.8241951
• Log P: 4.44433
• Molar Refractivity: 131.5223 cm^3
• Polarizability: 49.058674 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.17
• LOG S: -4.09
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4