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

• ChemBase ID: 342982
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCN1CCCC1)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)CCN1CCCC1
• InChI: InChI=1S/C20H25N5O3/c26-18(6-11-23-9-1-2-10-23)24-12-5-17-16(14-24)19(20(27)28)22-25(17)13-15-3-7-21-8-4-15/h3-4,7-8H,1-2,5-6,9-14H2,(H,27,28)
• InChIKey: WNSJKIZASKBJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.073071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5267992
• LogD (pH = 7.4): -2.3512158
• Log P: -2.3534775
• Molar Refractivity: 116.0821 cm^3
• Polarizability: 39.653778 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -2.01
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6