1-benzyl-N,N-dimethyl-5-(5-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 399749
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)C2)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C26H27N5O2/c1-17-9-10-21-19(13-17)14-22(27-21)25(32)30-12-11-23-20(16-30)24(26(33)29(2)3)28-31(23)15-18-7-5-4-6-8-18/h4-10,13-14,27H,11-12,15-16H2,1-3H3
• InChIKey: SUKWKZHUXPUVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0952594
• LogD (pH = 7.4): 3.0952575
• Log P: 3.09526
• Molar Refractivity: 140.8609 cm^3
• Polarizability: 49.207146 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -6.84
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4