5-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 418995
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CCC)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O4S/c1-2-3-14-13-11-20(7-6-15(13)19-18-14)25(21,22)12-4-5-16-17(10-12)24-9-8-23-16/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,19)
• InChIKey: KRKDRNMEFOJZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5754988
• LogD (pH = 7.4): 1.5760738
• Log P: 1.5760812
• Molar Refractivity: 94.3836 cm^3
• Polarizability: 36.60336 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -4.18
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3