N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 313563
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)Cc1c(cc2c(c1)OCCO2)Cl
• Canonical SMILES: CCC(n1nccc1NC(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-3-11(2)21-16(4-5-19-21)20-17(22)9-12-8-14-15(10-13(12)18)24-7-6-23-14/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,20,22)
• InChIKey: BPJVSQSLEFUJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.975455
• LogD (pH = 7.4): 2.9755282
• Log P: 2.9755297
• Molar Refractivity: 103.2532 cm^3
• Polarizability: 35.122246 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.57
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5