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

• ChemBase ID: 790685
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6O/c1-23-9-7-12-11(10-23)16(22-21-12)17(24)18-8-6-15-19-13-4-2-3-5-14(13)20-15/h2-5H,6-10H2,1H3,(H,18,24)(H,19,20)(H,21,22)
• InChIKey: REEUCPCOWUPXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.13
• LOG S: -2.77
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.1433822
• LogD (pH = 7.4): 0.5291486
• Log P: 0.6398759
• Molar Refractivity: 92.7382 cm^3
• Polarizability: 35.649548 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.030149
• H Acceptors: 4
• H Donor: 3