3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]propanamide

• ChemBase ID: 678802
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(Cc1occc1)CO)C)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H23N3O3/c1-11-12(2)18-19-15(11)5-6-16(21)17-9-13(10-20)8-14-4-3-7-22-14/h3-4,7,13,20H,5-6,8-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: JNKTVZGJDGRWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948241
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.695033
• LogD (pH = 7.4): 0.695269
• Log P: 0.69527197
• Molar Refractivity: 84.955 cm^3
• Polarizability: 31.86717 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.31
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 8