4-methyl-2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 661953
• Molecular Formular: C18H18F3N5O
• Molecular Mass: 377.3636296
• Monoisotopic Mass: 377.14634488
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H18F3N5O/c1-10-3-2-4-12-15(10)23-16(22-12)11-5-7-26(8-6-11)17(27)13-9-14(25-24-13)18(19,20)21/h2-4,9,11H,5-8H2,1H3,(H,22,23)(H,24,25)
• InChIKey: LFOZJOKDLCTGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.340375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5955095
• LogD (pH = 7.4): 2.8983161
• Log P: 2.9515686
• Molar Refractivity: 94.285 cm^3
• Polarizability: 35.200104 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.69
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3