N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 741143
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H26N6O2/c28-21(16-3-1-2-4-16)23-20-7-10-22-27(20)17-8-11-26(12-9-17)14-15-5-6-18-19(13-15)25-29-24-18/h5-7,10,13,16-17H,1-4,8-9,11-12,14H2,(H,23,28)
• InChIKey: TZDYPTXAVXISRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16107675
• LogD (pH = 7.4): 1.61293
• Log P: 2.4983428
• Molar Refractivity: 121.8194 cm^3
• Polarizability: 42.65791 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -4.5
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5