N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 321313
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H26N4O2/c26-21(16-2-3-16)23-20-5-9-22-25(20)18-6-10-24(11-7-18)14-15-1-4-19-17(13-15)8-12-27-19/h1,4-5,9,13,16,18H,2-3,6-8,10-12,14H2,(H,23,26)
• InChIKey: LWHQFVWJMHKCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64788723
• LogD (pH = 7.4): 1.1174551
• Log P: 2.1413999
• Molar Refractivity: 116.3134 cm^3
• Polarizability: 39.8834 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -4.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5