4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 407853
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1CCS(=O)(=O)CC1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H19N5O3S/c21-15(10-2-5-24(22,23)6-3-10)20-4-1-12-13(9-20)19-14(18-12)11-7-16-17-8-11/h7-8,10H,1-6,9H2,(H,16,17)(H,18,19)
• InChIKey: YGORZOYBACHDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6451519
• LogD (pH = 7.4): -1.5371126
• Log P: -1.5354557
• Molar Refractivity: 99.4962 cm^3
• Polarizability: 34.788498 Å^3
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.98
• LOG S: -2.22
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 2