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

• ChemBase ID: 542912
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2cnc3c2cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H26N6O2/c29-21(10-14-27-15-23-18-3-1-2-4-19(18)27)26-12-8-17(9-13-26)28-20(7-11-24-28)25-22(30)16-5-6-16/h1-4,7,11,15-17H,5-6,8-10,12-14H2,(H,25,30)
• InChIKey: DTNWAWUMTUZBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8789211
• LogD (pH = 7.4): 1.1768131
• Log P: 1.1831257
• Molar Refractivity: 124.2047 cm^3
• Polarizability: 44.093933 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -5.87
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6