5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 593201
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H25N5OS/c1-22-8-6-16-15(12-22)17(21-20-16)18(24)19-13-4-2-7-23(10-13)11-14-5-3-9-25-14/h3,5,9,13H,2,4,6-8,10-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: IUMGWSJBSBWWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.011115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3399923
• LogD (pH = 7.4): 0.8308418
• Log P: 1.2590959
• Molar Refractivity: 101.9215 cm^3
• Polarizability: 38.163746 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -3.2
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4