5-[2-(piperidin-1-yl)acetyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 727330
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CCCCC1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C20H25N5O3/c26-18(14-23-9-4-1-5-10-23)24-11-7-17-16(13-24)19(20(27)28)22-25(17)12-15-6-2-3-8-21-15/h2-3,6,8H,1,4-5,7,9-14H2,(H,27,28)
• InChIKey: VTTDIDAFXIHWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(piperidin-1-yl)acetyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(piperidin-1-yl)acetyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(piperidin-1-ylacetyl)-1-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0018759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1066601
• LogD (pH = 7.4): -2.1892097
• Log P: -2.072612
• Molar Refractivity: 115.4615 cm^3
• Polarizability: 39.65629 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -1.09
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5