5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 436240
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(nc(c3)C)c(c1)C)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C)C(=O)O
• InChI: InChI=1S/C18H20N6O3/c1-4-23-14-5-6-22(9-12(14)16(21-23)18(26)27)17(25)13-8-11(3)24-15(19-13)7-10(2)20-24/h7-8H,4-6,9H2,1-3H3,(H,26,27)
• InChIKey: VPHMVTJCVMFSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1741393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3897781
• LogD (pH = 7.4): -2.505184
• Log P: 0.65533054
• Molar Refractivity: 120.4609 cm^3
• Polarizability: 35.99533 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -2.95
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3