2-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 569774
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N6O2/c1-25-14-16(13-23-25)15-26-11-8-17(9-12-26)27-20(7-10-22-27)24-21(28)18-5-3-4-6-19(18)29-2/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,24,28)
• InChIKey: KLNJGSBACBNOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-methoxy-N-(2-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8163826
• LogD (pH = 7.4): 0.94170344
• Log P: 1.6037498
• Molar Refractivity: 135.1785 cm^3
• Polarizability: 42.200214 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: 1.16
• LOG S: -4.48
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5