N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 746845
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H28N6O2/c1-16-17(14-24-26(16)2)15-27-12-9-18(10-13-27)28-21(8-11-23-28)25-22(29)19-6-4-5-7-20(19)30-3/h4-8,11,14,18H,9-10,12-13,15H2,1-3H3,(H,25,29)
• InChIKey: RCBKNWUXUGQPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide
• IUPAC Traditional name: N-(2-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• Synonyms: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82344496
• LogD (pH = 7.4): 0.9507269
• Log P: 1.803311
• Molar Refractivity: 140.3282 cm^3
• Polarizability: 43.96131 Å^3
• Polar Surface Area: 77.21 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: 1.38
• LOG S: -4.89
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5