1-ethyl-5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 663100
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)NCC)C)C2)CC)C(=O)O
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C16H21N5O3S/c1-4-17-16-18-9(3)13(25-16)14(22)20-7-6-11-10(8-20)12(15(23)24)19-21(11)5-2/h4-8H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: USNHVQOSPQTTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1735709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3492612
• LogD (pH = 7.4): -2.4651585
• Log P: 0.69828856
• Molar Refractivity: 107.3758 cm^3
• Polarizability: 34.816658 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.84
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5