1-methyl-5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 361393
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(cc1)C1OCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C18H23N3O3S/c1-20-14-7-8-21(11-13(14)17(19-20)18(22)23)10-12-5-6-16(25-12)15-4-2-3-9-24-15/h5-6,15H,2-4,7-11H2,1H3,(H,22,23)
• InChIKey: GZTVIBPEWFMOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.29576403
• Log P: -0.048411913
• Molar Refractivity: 108.3517 cm^3
• Polarizability: 36.783253 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.8189478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.050166566

供应商提供(Chembridge)

• Log P: 1.13
• LOG S: -2.8
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1