N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase ID: 356358
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-23-12-15(11-21-23)13-24(16-7-3-2-4-8-16)19(26)14-25-18-10-6-5-9-17(18)22-20(25)27/h5-6,9-12,16H,2-4,7-8,13-14H2,1H3,(H,22,27)
• InChIKey: LABSZQVGSVXMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC Traditional name: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-oxo-3H-1,3-benzodiazol-1-yl)acetamide
• Synonyms: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.260325
• LogD (pH = 7.4): 2.260403
• Log P: 2.2604053
• Molar Refractivity: 115.3411 cm^3
• Polarizability: 38.985977 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.51
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 5