2-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase ID: 717644
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-13-10-17(24-26(13)12-18(27)21-2)20(28)25-9-5-6-14(11-25)19-22-15-7-3-4-8-16(15)23-19/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: HVCKLIXFBGNIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• Synonyms: 2-(3-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8155781
• LogD (pH = 7.4): 1.0109123
• Log P: 1.0141592
• Molar Refractivity: 116.4078 cm^3
• Polarizability: 40.864517 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.73
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4