N-ethyl-5-(1H-imidazol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 461911
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N6O2/c1-3-22-21(28)20-17-13-26(14-19-23-8-9-24-19)10-7-18(17)27(25-20)12-15-5-4-6-16(11-15)29-2/h4-6,8-9,11H,3,7,10,12-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: UXHNARQOQHKBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-(1H-imidazol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-(1H-imidazol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-ethyl-5-(1H-imidazol-2-ylmethyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.604425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4569264
• LogD (pH = 7.4): 1.1080736
• Log P: 1.1366369
• Molar Refractivity: 123.1235 cm^3
• Polarizability: 42.03073 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -3.87
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5