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

• ChemBase ID: 750125
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12c(nn(c1CCN(C2)CC=C)C)C(=O)NCc1ccccc1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-3-10-22-11-9-16-15(13-22)17(20-21(16)2)18(23)19-12-14-7-5-4-6-8-14/h3-8H,1,9-13H2,2H3,(H,19,23)
• InChIKey: PFOXHDCQJWCSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67324096
• LogD (pH = 7.4): 1.8927526
• Log P: 1.9895804
• Molar Refractivity: 104.18 cm^3
• Polarizability: 34.69501 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5