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

• ChemBase ID: 749827
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H26N6O/c1-16-5-3-4-6-19(16)21(28)24-20-7-10-22-27(20)18-8-11-26(12-9-18)15-17-13-23-25(2)14-17/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3,(H,24,28)
• InChIKey: IMZQHOWAINHXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14536998
• LogD (pH = 7.4): 1.6127284
• Log P: 2.2748423
• Molar Refractivity: 133.7565 cm^3
• Polarizability: 41.438076 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: 1.29
• LOG S: -4.9
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5