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

• ChemBase ID: 368005
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(c2n[nH]cc2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O2S/c1-20-13-5-7-21(9-11(13)15(19-20)16(22)23)8-10-2-3-14(24-10)12-4-6-17-18-12/h2-4,6H,5,7-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: RWLGUJTVXRGYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8194308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63856053
• LogD (pH = 7.4): -0.7944142
• Log P: -0.63839835
• Molar Refractivity: 103.424 cm^3
• Polarizability: 35.355885 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.35
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4