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

• ChemBase ID: 731977
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)NC)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)C
• InChI: InChI=1S/C17H21N5O3S/c1-9-14(26-17(18-2)19-9)15(23)21-6-5-12-11(8-21)13(16(24)25)20-22(12)7-10-3-4-10/h10H,3-8H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: UIEZUMNQGMGEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-{[4-methyl-2-(methylamino)-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: 3.1750934
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2823176
• LogD (pH = 7.4): -2.3981988
• Log P: 0.7632778
• Molar Refractivity: 109.8206 cm^3
• Polarizability: 35.93272 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: -0.54
• LOG S: -2.79
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5