5-[2-(adamantan-1-yl)acetyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 467110
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)CC12CC3CC(C2)CC(C1)C3)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-24(2)20(27)19-16-12-25(4-3-17(16)22-23-19)18(26)11-21-8-13-5-14(9-21)7-15(6-13)10-21/h13-15H,3-12H2,1-2H3,(H,22,23)
• InChIKey: ZADBVAFTUHFSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(adamantan-1-yl)acetyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(adamantan-1-yl)acetyl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1-adamantylacetyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3964998
• LogD (pH = 7.4): 1.3959957
• Log P: 1.3965081
• Molar Refractivity: 104.6504 cm^3
• Polarizability: 39.59111 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.88
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3