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

• ChemBase ID: 848585
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N6O3/c1-4-23-21(29)20-17-14-27(22(30)19-8-10-24-26(19)2)11-9-18(17)28(25-20)13-15-6-5-7-16(12-15)31-3/h5-8,10,12H,4,9,11,13-14H2,1-3H3,(H,23,29)
• InChIKey: MSVIRSUYMQESNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88638186
• LogD (pH = 7.4): 0.88639694
• Log P: 0.88639724
• Molar Refractivity: 139.9517 cm^3
• Polarizability: 43.373516 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -5.5
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 4