5-(azepane-1-sulfonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 824672
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: c12c(nn(c1CCN(S(=O)(=O)N1CCCCCC1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)N1CCCCCC1)CC1CC1
• InChI: InChI=1S/C17H26N4O4S/c22-17(23)16-14-12-20(26(24,25)19-8-3-1-2-4-9-19)10-7-15(14)21(18-16)11-13-5-6-13/h13H,1-12H2,(H,22,23)
• InChIKey: HOBMIPDRIYNZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-sulfonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(azepane-1-sulfonyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(azepan-1-ylsulfonyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1315699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4361149
• LogD (pH = 7.4): -2.5509698
• Log P: 0.905867
• Molar Refractivity: 108.8111 cm^3
• Polarizability: 38.080822 Å^3
• Polar Surface Area: 95.74 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: 0.1
• LOG S: -3.38
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3