N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 486061
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(n2c(NC(=O)C)ccn2)CC1)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C20H24N6O2/c1-14(25-13-21-17-5-3-4-6-18(17)25)20(28)24-11-8-16(9-12-24)26-19(7-10-22-26)23-15(2)27/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: CEFPFYNYRQWIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-{1-[2-(1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• Synonyms: N-(1-{1-[2-(1H-benzimidazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47023574
• LogD (pH = 7.4): 0.72997576
• Log P: 0.735081
• Molar Refractivity: 116.6 cm^3
• Polarizability: 41.13932 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -4.9
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4