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

• ChemBase ID: 766004
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)C)C(=O)NCc1ccccc1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)CC
• InChI: InChI=1S/C21H29N5O2/c1-4-26(5-2)19(27)15-25-12-11-18-17(14-25)20(23-24(18)3)21(28)22-13-16-9-7-6-8-10-16/h6-10H,4-5,11-15H2,1-3H3,(H,22,28)
• InChIKey: KHXQIFNATCMAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33491644
• LogD (pH = 7.4): 1.065369
• Log P: 1.0903393
• Molar Refractivity: 122.2147 cm^3
• Polarizability: 41.674084 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.56
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5