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

• ChemBase ID: 651854
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-15-17(12-25(2)23-15)13-27-10-9-19-18(14-27)20(24-26(19)3)21(28)22-11-16-7-5-4-6-8-16/h4-8,12H,9-11,13-14H2,1-3H3,(H,22,28)
• InChIKey: VTXBXHNLNFGXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25589624
• LogD (pH = 7.4): 1.4514375
• Log P: 1.5420339
• Molar Refractivity: 133.1248 cm^3
• Polarizability: 41.176086 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -4.91
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5