1-(cyclopropylmethyl)-5-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 699834
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(CC1)CCO)CC1CC1)C(=O)O
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c24-10-9-21-6-3-14(4-7-21)18(25)22-8-5-16-15(12-22)17(19(26)27)20-23(16)11-13-1-2-13/h13-14,24H,1-12H2,(H,26,27)
• InChIKey: PJAXLAJYBKCLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-{[1-(2-hydroxyethyl)piperidin-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8108077
• LogD (pH = 7.4): -2.830112
• Log P: -2.8103464
• Molar Refractivity: 111.9176 cm^3
• Polarizability: 38.255787 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -3.48
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 6