1-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase ID: 722073
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1nc([nH]n1)C)CC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)CC(C)(C)C)CSc1n[nH]c(n1)C
• InChI: InChI=1S/C16H24N6OS/c1-10-17-15(21-18-10)24-9-14(23)22-6-5-12-11(8-22)13(20-19-12)7-16(2,3)4/h5-9H2,1-4H3,(H,19,20)(H,17,18,21)
• InChIKey: DWXRPGPQXKLZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2,2-dimethylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 3-(2,2-dimethylpropyl)-5-{[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.61133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4505357
• LogD (pH = 7.4): 1.4261602
• Log P: 1.4514232
• Molar Refractivity: 98.3535 cm^3
• Polarizability: 36.337204 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.19
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5