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

• ChemBase ID: 330918
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2nccs2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H22N4O2S/c1-23-12-15(13-24-7-2-3-16(24)20-21-6-10-27-20)19(22-23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-12,16H,2-3,7-9,13H2,1H3
• InChIKey: AALSONQDSBVDSE-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-thiazole
• IUPAC Traditional name: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• Synonyms: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0663013
• LogD (pH = 7.4): 2.6610224
• Log P: 2.962897
• Molar Refractivity: 115.66 cm^3
• Polarizability: 41.518734 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: 2.58
• LOG S: -3.24
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4