N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 866056
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O3/c22-12-13(9-15-7-4-8-24-15)11-19-18(23)17-10-16(20-21-17)14-5-2-1-3-6-14/h1-8,10,13,22H,9,11-12H2,(H,19,23)(H,20,21)
• InChIKey: AIFUAWDKXNFROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.070988
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6366006
• LogD (pH = 7.4): 1.627776
• Log P: 1.6367161
• Molar Refractivity: 91.1772 cm^3
• Polarizability: 35.36035 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.14
• LOG S: -2.55
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 7