2-methyl-N-{1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 541460
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cnc(cc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H25N5O2/c1-16-5-3-4-6-20(16)22(29)26-21-9-12-25-28(21)19-10-13-27(14-11-19)23(30)18-8-7-17(2)24-15-18/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,26,29)
• InChIKey: VGHJOKHMKSZQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methyl-N-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methyl-N-(1-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0884936
• LogD (pH = 7.4): 2.1169004
• Log P: 2.1172757
• Molar Refractivity: 127.6168 cm^3
• Polarizability: 43.288742 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -6.46
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4