N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 558653
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c2cc(C(=O)NCC(Cc3occc3)CO)ccc2)c[nH]nc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H19N3O3/c22-12-13(7-17-5-2-6-24-17)9-19-18(23)15-4-1-3-14(8-15)16-10-20-21-11-16/h1-6,8,10-11,13,22H,7,9,12H2,(H,19,23)(H,20,21)
• InChIKey: LTTFKWKQZYYJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375386
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3307816
• LogD (pH = 7.4): 1.3308636
• Log P: 1.3308647
• Molar Refractivity: 91.6717 cm^3
• Polarizability: 35.35666 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: 1.72
• LOG S: -3.04
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 7