5-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 725671
• Molecular Formular: C18H29N5OS
• Molecular Mass: 363.52076
• Monoisotopic Mass: 363.20928157
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H29N5OS/c1-22-7-4-16-15(12-22)17(21-20-16)18(24)19-13-2-8-23(9-3-13)14-5-10-25-11-6-14/h13-14H,2-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: KRAYKTZTYJKKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.251498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.678798
• LogD (pH = 7.4): -1.8210727
• Log P: -0.3389291
• Molar Refractivity: 105.0929 cm^3
• Polarizability: 39.610054 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.73
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3