N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 341095
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-11-18(27-15(14)2)12-23-8-4-17(5-9-23)24-19(3-7-21-24)22-20(25)16-6-10-26-13-16/h3,7,11,16-17H,4-6,8-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: JFPFGYOOCPMAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3688849
• LogD (pH = 7.4): 0.4002012
• Log P: 1.3849604
• Molar Refractivity: 115.7189 cm^3
• Polarizability: 39.282375 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -4.47
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5