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

• ChemBase ID: 745158
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc2c(n1CC)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C18H22N6O/c1-3-24-15-7-5-4-6-14(15)20-16(24)11-23-9-8-13-12(10-23)17(22-21-13)18(25)19-2/h4-7H,3,8-11H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: SRPUXSLCLNPTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39615613
• LogD (pH = 7.4): 0.929132
• Log P: 0.94723773
• Molar Refractivity: 97.3679 cm^3
• Polarizability: 37.40645 Å^3
• Polar Surface Area: 78.84 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: 0.87
• LOG S: -2.41
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4