N-(1-{[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)furan-2-carboxamide

• ChemBase ID: 623548
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(ncc1)CC1=CCCN(C1)CCO)NC(=O)c1occc1
• Canonical SMILES: OCCN1CCC=C(C1)Cn1nccc1NC(=O)c1ccco1
• InChI: InChI=1S/C16H20N4O3/c21-9-8-19-7-1-3-13(11-19)12-20-15(5-6-17-20)18-16(22)14-4-2-10-23-14/h2-6,10,21H,1,7-9,11-12H2,(H,18,22)
• InChIKey: JANBLSCOZSJAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-{[1-(2-hydroxyethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}pyrazol-3-yl)furan-2-carboxamide
• Synonyms: N-(1-{[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5913315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.502677
• LogD (pH = 7.4): -0.73527735
• Log P: 0.2681149
• Molar Refractivity: 99.3195 cm^3
• Polarizability: 32.559956 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -2.99
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6