2-methyl-N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 523557
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2c(ncc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCn1ccnc1C
• InChI: InChI=1S/C23H28N6O2/c1-17-5-3-4-6-20(17)23(31)26-21-7-11-25-29(21)19-8-13-28(14-9-19)22(30)10-15-27-16-12-24-18(27)2/h3-7,11-12,16,19H,8-10,13-15H2,1-2H3,(H,26,31)
• InChIKey: BIGJMTJDDWMKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47672155
• LogD (pH = 7.4): 1.2455466
• Log P: 1.4892619
• Molar Refractivity: 131.0022 cm^3
• Polarizability: 44.90568 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -5.86
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6